Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6052. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercis e 2\exo transition state PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.69245 0.75818 1.43266 C -1.12658 1.36411 0.12365 C -2.02037 0.72631 -0.69524 C -2.02784 -0.70407 -0.70572 C -1.14293 -1.36376 0.10466 C -0.69845 -0.78192 1.42064 H 0.30855 1.14159 1.71619 H -0.94957 2.43707 0.04093 H -2.58757 1.25988 -1.45129 H -2.60024 -1.22027 -1.47001 H -0.97508 -2.4365 0.00405 H 0.30105 -1.17753 1.69311 C 2.38201 -0.00653 0.34581 C 0.64345 -0.68177 -1.00801 C 0.64501 0.69613 -0.99673 H 3.41439 -0.00633 -0.02864 H 0.30617 -1.42621 -1.70089 H 0.3164 1.45089 -1.68312 H 2.26722 -0.01443 1.43705 O 1.69759 -1.16594 -0.20277 O 1.70325 1.16372 -0.18585 H -1.38708 1.12569 2.21775 H -1.392 -1.15625 2.20344 Add virtual bond connecting atoms C14 and C5 Dist= 4.18D+00. Add virtual bond connecting atoms C15 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms H17 and C5 Dist= 4.38D+00. Add virtual bond connecting atoms H18 and C2 Dist= 4.37D+00. Add virtual bond connecting atoms H18 and H8 Dist= 4.45D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5064 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5402 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1088 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.1108 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3698 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0906 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.2 calculate D2E/DX2 analytically ! ! R8 R(2,18) 2.3139 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4304 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3693 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0855 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.506 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(5,14) 2.2123 calculate D2E/DX2 analytically ! ! R16 R(5,17) 2.316 calculate D2E/DX2 analytically ! ! R17 R(6,12) 1.1089 calculate D2E/DX2 analytically ! ! R18 R(6,23) 1.1108 calculate D2E/DX2 analytically ! ! R19 R(8,18) 2.3553 calculate D2E/DX2 analytically ! ! R20 R(13,16) 1.0982 calculate D2E/DX2 analytically ! ! R21 R(13,19) 1.0973 calculate D2E/DX2 analytically ! ! R22 R(13,20) 1.4538 calculate D2E/DX2 analytically ! ! R23 R(13,21) 1.4536 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.3779 calculate D2E/DX2 analytically ! ! R25 R(14,17) 1.0715 calculate D2E/DX2 analytically ! ! R26 R(14,20) 1.4121 calculate D2E/DX2 analytically ! ! R27 R(15,18) 1.0718 calculate D2E/DX2 analytically ! ! R28 R(15,21) 1.4128 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.2242 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.0784 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 107.51 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.5659 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 109.5063 calculate D2E/DX2 analytically ! ! A6 A(7,1,22) 105.6289 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.3502 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 114.5115 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 95.068 calculate D2E/DX2 analytically ! ! A10 A(1,2,18) 120.9237 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 121.2424 calculate D2E/DX2 analytically ! ! A12 A(3,2,15) 94.5665 calculate D2E/DX2 analytically ! ! A13 A(3,2,18) 87.5684 calculate D2E/DX2 analytically ! ! A14 A(8,2,15) 97.4341 calculate D2E/DX2 analytically ! ! A15 A(2,3,4) 118.2552 calculate D2E/DX2 analytically ! ! A16 A(2,3,9) 121.9061 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 118.9309 calculate D2E/DX2 analytically ! ! A18 A(3,4,5) 118.2973 calculate D2E/DX2 analytically ! ! A19 A(3,4,10) 118.9109 calculate D2E/DX2 analytically ! ! A20 A(5,4,10) 121.8962 calculate D2E/DX2 analytically ! ! A21 A(4,5,6) 121.4505 calculate D2E/DX2 analytically ! ! A22 A(4,5,11) 121.2534 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 94.3391 calculate D2E/DX2 analytically ! ! A24 A(4,5,17) 87.4759 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 114.5372 calculate D2E/DX2 analytically ! ! A26 A(6,5,14) 94.7074 calculate D2E/DX2 analytically ! ! A27 A(6,5,17) 120.4641 calculate D2E/DX2 analytically ! ! A28 A(11,5,14) 97.6183 calculate D2E/DX2 analytically ! ! A29 A(11,5,17) 78.7691 calculate D2E/DX2 analytically ! ! A30 A(1,6,5) 113.2231 calculate D2E/DX2 analytically ! ! A31 A(1,6,12) 110.5677 calculate D2E/DX2 analytically ! ! A32 A(1,6,23) 109.5062 calculate D2E/DX2 analytically ! ! A33 A(5,6,12) 110.0532 calculate D2E/DX2 analytically ! ! A34 A(5,6,23) 107.5369 calculate D2E/DX2 analytically ! ! A35 A(12,6,23) 105.6274 calculate D2E/DX2 analytically ! ! A36 A(16,13,19) 115.9401 calculate D2E/DX2 analytically ! ! A37 A(16,13,20) 108.3032 calculate D2E/DX2 analytically ! ! A38 A(16,13,21) 108.3082 calculate D2E/DX2 analytically ! ! A39 A(19,13,20) 108.6786 calculate D2E/DX2 analytically ! ! A40 A(19,13,21) 108.7047 calculate D2E/DX2 analytically ! ! A41 A(20,13,21) 106.5113 calculate D2E/DX2 analytically ! ! A42 A(5,14,15) 107.7623 calculate D2E/DX2 analytically ! ! A43 A(5,14,20) 102.1391 calculate D2E/DX2 analytically ! ! A44 A(15,14,17) 134.4599 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 109.7151 calculate D2E/DX2 analytically ! ! A46 A(17,14,20) 111.4398 calculate D2E/DX2 analytically ! ! A47 A(2,15,14) 107.8704 calculate D2E/DX2 analytically ! ! A48 A(2,15,21) 102.1449 calculate D2E/DX2 analytically ! ! A49 A(14,15,18) 134.3133 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 109.6637 calculate D2E/DX2 analytically ! ! A51 A(18,15,21) 111.355 calculate D2E/DX2 analytically ! ! A52 A(8,18,15) 89.4774 calculate D2E/DX2 analytically ! ! A53 A(13,20,14) 107.0478 calculate D2E/DX2 analytically ! ! A54 A(13,21,15) 107.0521 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 30.245 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -168.8001 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -68.2441 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,18) -77.6356 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 154.5667 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) -44.4783 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,15) 56.0776 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,18) 46.6862 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,3) -90.8451 calculate D2E/DX2 analytically ! ! D10 D(22,1,2,8) 70.1099 calculate D2E/DX2 analytically ! ! D11 D(22,1,2,15) 170.6658 calculate D2E/DX2 analytically ! ! D12 D(22,1,2,18) 161.2744 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,5) -0.2551 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,12) 123.7682 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,23) -120.2451 calculate D2E/DX2 analytically ! ! D16 D(7,1,6,5) -124.3111 calculate D2E/DX2 analytically ! ! D17 D(7,1,6,12) -0.2877 calculate D2E/DX2 analytically ! ! D18 D(7,1,6,23) 115.6989 calculate D2E/DX2 analytically ! ! D19 D(22,1,6,5) 119.7014 calculate D2E/DX2 analytically ! ! D20 D(22,1,6,12) -116.2752 calculate D2E/DX2 analytically ! ! D21 D(22,1,6,23) -0.2885 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -31.608 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,9) 159.4181 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,4) 168.7121 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,9) -0.2618 calculate D2E/DX2 analytically ! ! D26 D(15,2,3,4) 67.1596 calculate D2E/DX2 analytically ! ! D27 D(15,2,3,9) -101.8143 calculate D2E/DX2 analytically ! ! D28 D(18,2,3,4) 93.5912 calculate D2E/DX2 analytically ! ! D29 D(18,2,3,9) -75.3827 calculate D2E/DX2 analytically ! ! D30 D(1,2,15,14) 63.5747 calculate D2E/DX2 analytically ! ! D31 D(1,2,15,21) -51.9587 calculate D2E/DX2 analytically ! ! D32 D(3,2,15,14) -58.5022 calculate D2E/DX2 analytically ! ! D33 D(3,2,15,21) -174.0355 calculate D2E/DX2 analytically ! ! D34 D(8,2,15,14) 179.1442 calculate D2E/DX2 analytically ! ! D35 D(8,2,15,21) 63.6108 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,5) 0.1023 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,10) -169.2757 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,5) 169.4113 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,10) 0.0334 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,6) 31.3288 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,11) -168.515 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,14) -66.886 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,17) -93.2768 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,6) -159.6272 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,11) 0.529 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,14) 102.158 calculate D2E/DX2 analytically ! ! D47 D(10,4,5,17) 75.7672 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,1) -29.7911 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,12) -154.0951 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,23) 91.3168 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,1) 168.8116 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,12) 44.5076 calculate D2E/DX2 analytically ! ! D53 D(11,5,6,23) -70.0805 calculate D2E/DX2 analytically ! ! D54 D(14,5,6,1) 68.2192 calculate D2E/DX2 analytically ! ! D55 D(14,5,6,12) -56.0847 calculate D2E/DX2 analytically ! ! D56 D(14,5,6,23) -170.6728 calculate D2E/DX2 analytically ! ! D57 D(17,5,6,1) 77.6581 calculate D2E/DX2 analytically ! ! D58 D(17,5,6,12) -46.6459 calculate D2E/DX2 analytically ! ! D59 D(17,5,6,23) -161.234 calculate D2E/DX2 analytically ! ! D60 D(4,5,14,15) 58.2804 calculate D2E/DX2 analytically ! ! D61 D(4,5,14,20) 173.8264 calculate D2E/DX2 analytically ! ! D62 D(6,5,14,15) -63.8116 calculate D2E/DX2 analytically ! ! D63 D(6,5,14,20) 51.7343 calculate D2E/DX2 analytically ! ! D64 D(11,5,14,15) -179.369 calculate D2E/DX2 analytically ! ! D65 D(11,5,14,20) -63.8231 calculate D2E/DX2 analytically ! ! D66 D(15,8,18,2) 43.8882 calculate D2E/DX2 analytically ! ! D67 D(16,13,20,14) -117.2216 calculate D2E/DX2 analytically ! ! D68 D(19,13,20,14) 116.0385 calculate D2E/DX2 analytically ! ! D69 D(21,13,20,14) -0.9165 calculate D2E/DX2 analytically ! ! D70 D(16,13,21,15) 117.3067 calculate D2E/DX2 analytically ! ! D71 D(19,13,21,15) -115.9327 calculate D2E/DX2 analytically ! ! D72 D(20,13,21,15) 1.005 calculate D2E/DX2 analytically ! ! D73 D(5,14,15,2) 0.1153 calculate D2E/DX2 analytically ! ! D74 D(5,14,15,18) -96.6143 calculate D2E/DX2 analytically ! ! D75 D(5,14,15,21) 110.5997 calculate D2E/DX2 analytically ! ! D76 D(17,14,15,2) 96.0732 calculate D2E/DX2 analytically ! ! D77 D(17,14,15,18) -0.6564 calculate D2E/DX2 analytically ! ! D78 D(17,14,15,21) -153.4424 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,2) -110.3325 calculate D2E/DX2 analytically ! ! D80 D(20,14,15,18) 152.9379 calculate D2E/DX2 analytically ! ! D81 D(20,14,15,21) 0.1519 calculate D2E/DX2 analytically ! ! D82 D(5,14,20,13) -113.6239 calculate D2E/DX2 analytically ! ! D83 D(15,14,20,13) 0.4902 calculate D2E/DX2 analytically ! ! D84 D(17,14,20,13) 160.5514 calculate D2E/DX2 analytically ! ! D85 D(14,15,18,8) 126.9834 calculate D2E/DX2 analytically ! ! D86 D(21,15,18,8) -80.5582 calculate D2E/DX2 analytically ! ! D87 D(2,15,21,13) 113.4885 calculate D2E/DX2 analytically ! ! D88 D(14,15,21,13) -0.7307 calculate D2E/DX2 analytically ! ! D89 D(18,15,21,13) -160.161 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692452 0.758183 1.432658 2 6 0 -1.126580 1.364109 0.123652 3 6 0 -2.020371 0.726305 -0.695239 4 6 0 -2.027841 -0.704068 -0.705717 5 6 0 -1.142929 -1.363763 0.104662 6 6 0 -0.698446 -0.781918 1.420643 7 1 0 0.308546 1.141585 1.716190 8 1 0 -0.949569 2.437068 0.040929 9 1 0 -2.587566 1.259881 -1.451294 10 1 0 -2.600238 -1.220271 -1.470012 11 1 0 -0.975083 -2.436496 0.004053 12 1 0 0.301051 -1.177534 1.693112 13 6 0 2.382009 -0.006526 0.345806 14 6 0 0.643445 -0.681769 -1.008005 15 6 0 0.645013 0.696133 -0.996734 16 1 0 3.414394 -0.006334 -0.028642 17 1 0 0.306170 -1.426205 -1.700891 18 1 0 0.316404 1.450889 -1.683119 19 1 0 2.267220 -0.014429 1.437048 20 8 0 1.697587 -1.165936 -0.202767 21 8 0 1.703247 1.163722 -0.185847 22 1 0 -1.387078 1.125693 2.217751 23 1 0 -1.392004 -1.156252 2.203436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506357 0.000000 3 C 2.508452 1.369759 0.000000 4 C 2.914462 2.403639 1.430431 0.000000 5 C 2.543454 2.727987 2.403774 1.369299 0.000000 6 C 1.540160 2.543800 2.915335 2.508936 1.505960 7 H 1.108776 2.155291 3.378062 3.838069 3.313694 8 H 2.195831 1.090604 2.148318 3.403952 3.806280 9 H 3.487167 2.150767 1.085372 2.173999 3.375127 10 H 3.997427 3.374974 2.173862 1.085473 2.150334 11 H 3.510950 3.805503 3.403667 2.147878 1.090436 12 H 2.191320 3.310783 3.836382 3.376727 2.154747 13 C 3.349379 3.773353 4.582768 4.586834 3.784895 14 C 3.132877 2.932448 3.029259 2.688428 2.212301 15 C 2.773916 2.200000 2.682551 3.031403 2.941595 16 H 4.425615 4.745709 5.524290 5.528398 4.757055 17 H 3.948155 3.628716 3.325271 2.638079 2.315990 18 H 3.347491 2.313905 2.638455 3.330862 3.639791 19 H 3.058857 3.891433 4.845490 4.849185 3.901932 20 O 3.476943 3.805732 4.200752 3.787492 2.863945 21 O 2.919485 2.853746 3.783668 4.204750 3.817498 22 H 1.110828 2.123665 3.007670 3.507886 3.274469 23 H 2.179113 3.278440 3.513002 3.011965 2.123665 6 7 8 9 10 6 C 0.000000 7 H 2.191174 0.000000 8 H 3.511203 2.463256 0.000000 9 H 3.998217 4.293532 2.509090 0.000000 10 H 3.487815 4.918462 4.287631 2.480255 0.000000 11 H 2.195651 4.169146 4.873770 4.287346 2.508625 12 H 1.108939 2.319246 4.166426 4.916542 4.292395 13 C 3.353462 2.737766 4.142887 5.434154 5.439959 14 C 2.776514 3.295150 3.655831 3.795516 3.320379 15 C 3.135798 2.769764 2.578816 3.312703 3.798454 16 H 4.429155 3.742786 5.001922 6.296885 6.302935 17 H 3.341906 4.274341 4.419920 3.956143 2.922828 18 H 3.955842 3.413361 2.355330 2.919464 3.960721 19 H 3.063410 2.291439 4.278635 5.790970 5.796309 20 O 2.919573 3.307036 4.477551 5.079955 4.481089 21 O 3.483454 2.358692 2.951317 4.474559 5.084534 22 H 2.179123 1.768320 2.578696 3.862780 4.535956 23 H 1.110817 2.899885 4.217124 4.541378 3.867577 11 12 13 14 15 11 H 0.000000 12 H 2.463011 0.000000 13 C 4.158319 2.741693 0.000000 14 C 2.592867 2.767499 2.304639 0.000000 15 C 3.666013 3.296090 2.305059 1.377949 0.000000 16 H 5.017396 3.745537 1.098194 3.015547 3.016643 17 H 2.359901 3.403104 3.242463 1.071462 2.261630 18 H 4.430152 4.278759 3.241500 2.260744 1.071804 19 H 4.293298 2.298739 1.097291 3.010029 3.009942 20 O 2.966524 2.354741 1.453822 1.412105 2.281578 21 O 4.491223 3.313325 1.453566 2.281438 1.412812 22 H 4.214189 2.903426 4.357994 4.218465 3.827118 23 H 2.578785 1.768423 4.360715 3.831650 4.221594 16 17 18 19 20 16 H 0.000000 17 H 3.804406 0.000000 18 H 3.802412 2.877167 0.000000 19 H 1.861269 3.960491 3.960844 0.000000 20 O 2.079044 2.061106 3.308607 2.083133 0.000000 21 O 2.078886 3.309819 2.060976 2.083241 2.329726 22 H 5.420507 4.973432 4.269003 3.906823 4.541545 23 H 5.422725 4.266197 4.982083 3.909096 3.916054 21 22 23 21 O 0.000000 22 H 3.915206 0.000000 23 H 4.546596 2.281995 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692452 0.758183 1.432658 2 6 0 -1.126580 1.364109 0.123652 3 6 0 -2.020371 0.726305 -0.695239 4 6 0 -2.027841 -0.704068 -0.705717 5 6 0 -1.142929 -1.363763 0.104662 6 6 0 -0.698446 -0.781918 1.420643 7 1 0 0.308546 1.141585 1.716190 8 1 0 -0.949569 2.437068 0.040929 9 1 0 -2.587566 1.259881 -1.451294 10 1 0 -2.600238 -1.220271 -1.470012 11 1 0 -0.975083 -2.436496 0.004053 12 1 0 0.301051 -1.177534 1.693112 13 6 0 2.382009 -0.006526 0.345806 14 6 0 0.643445 -0.681769 -1.008005 15 6 0 0.645013 0.696133 -0.996734 16 1 0 3.414394 -0.006334 -0.028642 17 1 0 0.306170 -1.426205 -1.700891 18 1 0 0.316404 1.450889 -1.683119 19 1 0 2.267220 -0.014429 1.437048 20 8 0 1.697587 -1.165936 -0.202767 21 8 0 1.703247 1.163722 -0.185847 22 1 0 -1.387078 1.125693 2.217751 23 1 0 -1.392004 -1.156252 2.203436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9002336 1.0904283 1.0136290 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.0634374803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.830100008773E-02 A.U. after 18 cycles NFock= 17 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.00D-03 Max=3.26D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.37D-04 Max=8.01D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.47D-04 Max=2.30D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.13D-05 Max=4.66D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.53D-06 Max=8.70D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.53D-06 Max=1.77D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.45D-07 Max=4.37D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 40 RMS=7.92D-08 Max=1.09D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.30D-08 Max=1.08D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.87D-09 Max=1.40D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17276 -1.08432 -1.06304 -0.97346 -0.94856 Alpha occ. eigenvalues -- -0.94734 -0.87442 -0.80677 -0.78782 -0.76298 Alpha occ. eigenvalues -- -0.65841 -0.64655 -0.62586 -0.59764 -0.57440 Alpha occ. eigenvalues -- -0.57104 -0.55776 -0.52695 -0.50704 -0.50204 Alpha occ. eigenvalues -- -0.48969 -0.48862 -0.47550 -0.46282 -0.43244 Alpha occ. eigenvalues -- -0.42559 -0.42227 -0.39454 -0.31153 -0.30397 Alpha virt. eigenvalues -- 0.01587 0.01814 0.05802 0.07784 0.08430 Alpha virt. eigenvalues -- 0.10741 0.15037 0.15315 0.15866 0.16939 Alpha virt. eigenvalues -- 0.17707 0.17748 0.18331 0.18442 0.19863 Alpha virt. eigenvalues -- 0.20454 0.20847 0.20871 0.21633 0.21741 Alpha virt. eigenvalues -- 0.22330 0.23065 0.23397 0.23765 0.23982 Alpha virt. eigenvalues -- 0.24105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.257473 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.085160 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.204865 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.202721 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.087396 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257175 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856465 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869377 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858117 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858264 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869375 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856260 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.792866 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.000336 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.999809 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.872202 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.815158 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.815411 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.875415 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.420930 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.421802 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861686 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861737 Mulliken charges: 1 1 C -0.257473 2 C -0.085160 3 C -0.204865 4 C -0.202721 5 C -0.087396 6 C -0.257175 7 H 0.143535 8 H 0.130623 9 H 0.141883 10 H 0.141736 11 H 0.130625 12 H 0.143740 13 C 0.207134 14 C -0.000336 15 C 0.000191 16 H 0.127798 17 H 0.184842 18 H 0.184589 19 H 0.124585 20 O -0.420930 21 O -0.421802 22 H 0.138314 23 H 0.138263 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024376 2 C 0.045462 3 C -0.062981 4 C -0.060985 5 C 0.043230 6 C 0.024828 13 C 0.459516 14 C 0.184505 15 C 0.184781 20 O -0.420930 21 O -0.421802 APT charges: 1 1 C -0.257473 2 C -0.085160 3 C -0.204865 4 C -0.202721 5 C -0.087396 6 C -0.257175 7 H 0.143535 8 H 0.130623 9 H 0.141883 10 H 0.141736 11 H 0.130625 12 H 0.143740 13 C 0.207134 14 C -0.000336 15 C 0.000191 16 H 0.127798 17 H 0.184842 18 H 0.184589 19 H 0.124585 20 O -0.420930 21 O -0.421802 22 H 0.138314 23 H 0.138263 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024376 2 C 0.045462 3 C -0.062981 4 C -0.060985 5 C 0.043230 6 C 0.024828 13 C 0.459516 14 C 0.184505 15 C 0.184781 20 O -0.420930 21 O -0.421802 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1943 Y= -0.0059 Z= 0.2638 Tot= 0.3277 N-N= 3.830634374803D+02 E-N=-6.897971904614D+02 KE=-3.755398607273D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.379 -0.217 82.419 17.177 0.168 46.122 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054989 0.000028858 0.000015887 2 6 -0.016366641 0.006161850 0.010338582 3 6 0.000014709 0.000015947 0.000005655 4 6 0.000009769 -0.000013111 0.000004872 5 6 -0.016080584 -0.006127993 0.009994679 6 6 0.000058311 -0.000038750 0.000036829 7 1 -0.000017774 -0.000005605 -0.000039557 8 1 0.000007954 -0.000001604 -0.000002097 9 1 -0.000002131 -0.000003129 0.000001229 10 1 -0.000001719 0.000003418 0.000000707 11 1 0.000006319 0.000000420 -0.000001122 12 1 -0.000033478 0.000026730 -0.000037351 13 6 -0.000026369 -0.000013741 -0.000003679 14 6 0.016058970 0.006109525 -0.009992193 15 6 0.016365871 -0.006146408 -0.010324725 16 1 0.000002746 0.000001500 0.000009059 17 1 -0.000006087 0.000005225 0.000001774 18 1 -0.000008144 -0.000005635 -0.000002622 19 1 0.000006140 0.000005258 0.000006936 20 8 0.000020495 -0.000001030 -0.000023896 21 8 -0.000018151 -0.000000950 0.000013156 22 1 -0.000024799 -0.000011485 -0.000003462 23 1 -0.000020396 0.000010709 0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.016366641 RMS 0.004839532 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013646872 RMS 0.001731940 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02814 0.00191 0.00365 0.00474 0.00514 Eigenvalues --- 0.00784 0.00865 0.01033 0.01179 0.01336 Eigenvalues --- 0.01500 0.01863 0.01936 0.01951 0.02382 Eigenvalues --- 0.02639 0.02707 0.02827 0.03036 0.03221 Eigenvalues --- 0.03758 0.05177 0.05218 0.05300 0.05684 Eigenvalues --- 0.06190 0.06366 0.06691 0.06944 0.07368 Eigenvalues --- 0.07515 0.08540 0.08935 0.09139 0.10210 Eigenvalues --- 0.10245 0.10456 0.11454 0.13790 0.20110 Eigenvalues --- 0.22263 0.23344 0.23834 0.23979 0.24464 Eigenvalues --- 0.25049 0.25092 0.25145 0.25707 0.26533 Eigenvalues --- 0.26946 0.27613 0.28320 0.30816 0.31896 Eigenvalues --- 0.32824 0.34642 0.36045 0.37241 0.42126 Eigenvalues --- 0.52827 0.53910 0.61672 Eigenvectors required to have negative eigenvalues: R15 R7 D78 D76 D80 1 0.50103 0.45961 -0.22609 -0.21970 0.20410 D74 D84 D89 A52 D85 1 0.19386 0.16980 -0.15384 0.15085 -0.14819 RFO step: Lambda0=9.812088670D-03 Lambda=-2.85223066D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.886 Iteration 1 RMS(Cart)= 0.02879415 RMS(Int)= 0.00155474 Iteration 2 RMS(Cart)= 0.00135805 RMS(Int)= 0.00085100 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00085100 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84660 0.00041 0.00000 0.00383 0.00392 2.85052 R2 2.91048 0.00122 0.00000 0.00170 0.00195 2.91243 R3 2.09528 -0.00003 0.00000 -0.00085 -0.00085 2.09444 R4 2.09916 0.00001 0.00000 -0.00156 -0.00156 2.09760 R5 2.58847 0.00044 0.00000 0.03313 0.03323 2.62170 R6 2.06094 -0.00067 0.00000 -0.00173 -0.00184 2.05910 R7 4.15740 0.01192 0.00000 -0.15252 -0.15328 4.00411 R8 4.37265 0.00497 0.00000 0.05210 0.05188 4.42452 R9 2.70312 0.00088 0.00000 -0.03899 -0.03873 2.66439 R10 2.05106 0.00000 0.00000 -0.00036 -0.00036 2.05070 R11 2.58760 0.00036 0.00000 0.03275 0.03289 2.62049 R12 2.05125 0.00000 0.00000 -0.00034 -0.00034 2.05090 R13 2.84585 0.00053 0.00000 0.00397 0.00407 2.84992 R14 2.06063 0.00000 0.00000 -0.00113 -0.00113 2.05949 R15 4.18064 0.01365 0.00000 -0.15430 -0.15483 4.02581 R16 4.37659 0.00631 0.00000 0.06611 0.06612 4.44271 R17 2.09559 -0.00005 0.00000 -0.00104 -0.00104 2.09455 R18 2.09914 0.00001 0.00000 -0.00151 -0.00151 2.09763 R19 4.45093 0.00268 0.00000 0.04563 0.04607 4.49700 R20 2.07529 0.00000 0.00000 0.00014 0.00014 2.07543 R21 2.07358 0.00001 0.00000 0.00059 0.00059 2.07417 R22 2.74732 -0.00045 0.00000 -0.00308 -0.00378 2.74354 R23 2.74684 -0.00042 0.00000 -0.00333 -0.00402 2.74282 R24 2.60395 -0.00153 0.00000 0.03510 0.03546 2.63941 R25 2.02477 -0.00145 0.00000 0.00055 0.00139 2.02615 R26 2.66849 0.00016 0.00000 0.00160 0.00188 2.67037 R27 2.02542 -0.00073 0.00000 0.00062 0.00133 2.02675 R28 2.66983 0.00019 0.00000 0.00233 0.00262 2.67245 A1 1.97614 0.00024 0.00000 -0.00994 -0.01074 1.96540 A2 1.92123 -0.00006 0.00000 -0.00108 -0.00083 1.92040 A3 1.87640 -0.00010 0.00000 0.00585 0.00606 1.88247 A4 1.92974 -0.00012 0.00000 0.00182 0.00216 1.93190 A5 1.91125 -0.00002 0.00000 0.00142 0.00154 1.91279 A6 1.84357 0.00005 0.00000 0.00298 0.00284 1.84641 A7 2.11796 -0.00069 0.00000 -0.02336 -0.02562 2.09234 A8 1.99860 0.00070 0.00000 0.00522 0.00420 2.00281 A9 1.65925 0.00061 0.00000 0.04734 0.04899 1.70824 A10 2.11052 -0.00035 0.00000 0.04855 0.04786 2.15837 A11 2.11608 0.00024 0.00000 -0.00885 -0.00933 2.10675 A12 1.65050 -0.00018 0.00000 0.02860 0.02867 1.67916 A13 1.52836 0.00049 0.00000 0.02804 0.02914 1.55750 A14 1.70055 -0.00121 0.00000 0.00354 0.00271 1.70326 A15 2.06394 0.00045 0.00000 -0.00845 -0.00929 2.05466 A16 2.12766 -0.00022 0.00000 -0.01095 -0.01054 2.11712 A17 2.07574 -0.00025 0.00000 0.01943 0.01984 2.09558 A18 2.06468 0.00037 0.00000 -0.00865 -0.00944 2.05523 A19 2.07539 -0.00019 0.00000 0.01943 0.01982 2.09521 A20 2.12749 -0.00017 0.00000 -0.01080 -0.01040 2.11709 A21 2.11971 -0.00071 0.00000 -0.02327 -0.02562 2.09409 A22 2.11627 0.00028 0.00000 -0.00795 -0.00866 2.10761 A23 1.64653 -0.00020 0.00000 0.02855 0.02859 1.67511 A24 1.52674 0.00075 0.00000 0.02501 0.02646 1.55321 A25 1.99905 0.00044 0.00000 0.00385 0.00280 2.00185 A26 1.65296 0.00042 0.00000 0.04912 0.05085 1.70380 A27 2.10250 -0.00093 0.00000 0.05093 0.04985 2.15234 A28 1.70376 -0.00026 0.00000 0.00489 0.00416 1.70792 A29 1.37478 0.00027 0.00000 0.00433 0.00472 1.37950 A30 1.97612 0.00034 0.00000 -0.00975 -0.01054 1.96558 A31 1.92977 -0.00011 0.00000 0.00179 0.00214 1.93191 A32 1.91124 -0.00010 0.00000 0.00136 0.00147 1.91272 A33 1.92079 -0.00015 0.00000 -0.00086 -0.00065 1.92014 A34 1.87687 -0.00006 0.00000 0.00558 0.00583 1.88271 A35 1.84355 0.00007 0.00000 0.00290 0.00276 1.84631 A36 2.02354 -0.00001 0.00000 -0.00117 -0.00118 2.02236 A37 1.89025 0.00033 0.00000 -0.00088 -0.00078 1.88947 A38 1.89034 0.00035 0.00000 -0.00071 -0.00057 1.88977 A39 1.89680 -0.00011 0.00000 0.00061 0.00081 1.89761 A40 1.89725 -0.00014 0.00000 0.00057 0.00072 1.89798 A41 1.85897 -0.00047 0.00000 0.00184 0.00119 1.86017 A42 1.88081 -0.00082 0.00000 0.00077 0.00020 1.88100 A43 1.78266 0.00154 0.00000 0.00494 0.00509 1.78776 A44 2.34677 0.00179 0.00000 -0.03290 -0.03632 2.31044 A45 1.91489 0.00009 0.00000 -0.00727 -0.00776 1.90713 A46 1.94499 -0.00079 0.00000 -0.01027 -0.01505 1.92994 A47 1.88269 0.00002 0.00000 0.00226 0.00192 1.88461 A48 1.78277 0.00114 0.00000 0.00628 0.00653 1.78929 A49 2.34421 0.00162 0.00000 -0.02929 -0.03272 2.31149 A50 1.91399 -0.00011 0.00000 -0.00806 -0.00862 1.90537 A51 1.94351 -0.00063 0.00000 -0.01211 -0.01613 1.92738 A52 1.56167 0.00335 0.00000 -0.09458 -0.09420 1.46748 A53 1.86834 0.00021 0.00000 0.00634 0.00691 1.87524 A54 1.86841 0.00030 0.00000 0.00655 0.00715 1.87556 D1 0.52787 -0.00018 0.00000 0.08250 0.08188 0.60975 D2 -2.94612 0.00070 0.00000 -0.00455 -0.00478 -2.95090 D3 -1.19108 -0.00023 0.00000 0.02305 0.02316 -1.16792 D4 -1.35500 -0.00003 0.00000 0.02115 0.02108 -1.33392 D5 2.69770 -0.00021 0.00000 0.07675 0.07626 2.77396 D6 -0.77629 0.00067 0.00000 -0.01030 -0.01040 -0.78670 D7 0.97874 -0.00026 0.00000 0.01730 0.01754 0.99628 D8 0.81483 -0.00006 0.00000 0.01540 0.01546 0.83028 D9 -1.58555 -0.00023 0.00000 0.08292 0.08252 -1.50303 D10 1.22365 0.00065 0.00000 -0.00413 -0.00414 1.21950 D11 2.97868 -0.00028 0.00000 0.02346 0.02380 3.00248 D12 2.81477 -0.00008 0.00000 0.02157 0.02172 2.83649 D13 -0.00445 0.00006 0.00000 0.00058 0.00062 -0.00383 D14 2.16016 0.00003 0.00000 -0.00641 -0.00637 2.15379 D15 -2.09867 -0.00001 0.00000 -0.00106 -0.00090 -2.09957 D16 -2.16964 0.00005 0.00000 0.00798 0.00798 -2.16166 D17 -0.00502 0.00002 0.00000 0.00099 0.00099 -0.00403 D18 2.01933 -0.00002 0.00000 0.00634 0.00646 2.02579 D19 2.08918 0.00007 0.00000 0.00248 0.00236 2.09154 D20 -2.02938 0.00004 0.00000 -0.00452 -0.00464 -2.03402 D21 -0.00504 0.00000 0.00000 0.00084 0.00084 -0.00420 D22 -0.55166 0.00004 0.00000 -0.08741 -0.08695 -0.63862 D23 2.78237 0.00018 0.00000 -0.08977 -0.08925 2.69312 D24 2.94458 -0.00097 0.00000 0.00310 0.00265 2.94723 D25 -0.00457 -0.00083 0.00000 0.00074 0.00035 -0.00422 D26 1.17216 0.00053 0.00000 -0.01747 -0.01665 1.15550 D27 -1.77699 0.00067 0.00000 -0.01982 -0.01895 -1.79595 D28 1.63347 -0.00030 0.00000 -0.01644 -0.01747 1.61600 D29 -1.31568 -0.00016 0.00000 -0.01880 -0.01977 -1.33545 D30 1.10959 -0.00055 0.00000 -0.00668 -0.00710 1.10249 D31 -0.90685 -0.00096 0.00000 -0.00142 -0.00118 -0.90803 D32 -1.02106 0.00008 0.00000 0.00550 0.00476 -1.01630 D33 -3.03749 -0.00033 0.00000 0.01077 0.01067 -3.02683 D34 3.12666 0.00009 0.00000 0.00807 0.00764 3.13429 D35 1.11022 -0.00032 0.00000 0.01334 0.01355 1.12377 D36 0.00178 0.00007 0.00000 -0.00029 -0.00026 0.00152 D37 -2.95442 0.00009 0.00000 0.00102 0.00109 -2.95332 D38 2.95679 -0.00006 0.00000 -0.00132 -0.00137 2.95542 D39 0.00058 -0.00004 0.00000 -0.00001 -0.00001 0.00057 D40 0.54679 -0.00014 0.00000 0.08829 0.08777 0.63456 D41 -2.94114 -0.00002 0.00000 -0.00630 -0.00603 -2.94718 D42 -1.16738 -0.00039 0.00000 0.01603 0.01512 -1.15226 D43 -1.62799 0.00073 0.00000 0.01646 0.01772 -1.61026 D44 -2.78602 -0.00017 0.00000 0.09031 0.08977 -2.69625 D45 0.00923 -0.00004 0.00000 -0.00427 -0.00403 0.00520 D46 1.78299 -0.00042 0.00000 0.01806 0.01712 1.80012 D47 1.32239 0.00070 0.00000 0.01849 0.01973 1.34211 D48 -0.51995 0.00010 0.00000 -0.08380 -0.08320 -0.60315 D49 -2.68947 0.00011 0.00000 -0.07832 -0.07783 -2.76729 D50 1.59378 0.00014 0.00000 -0.08435 -0.08396 1.50982 D51 2.94632 -0.00001 0.00000 0.00664 0.00692 2.95324 D52 0.77680 0.00000 0.00000 0.01212 0.01229 0.78909 D53 -1.22314 0.00003 0.00000 0.00608 0.00615 -1.21698 D54 1.19065 0.00000 0.00000 -0.02302 -0.02319 1.16746 D55 -0.97886 0.00001 0.00000 -0.01754 -0.01782 -0.99669 D56 -2.97880 0.00004 0.00000 -0.02358 -0.02396 -3.00276 D57 1.35539 -0.00018 0.00000 -0.02493 -0.02486 1.33053 D58 -0.81412 -0.00017 0.00000 -0.01945 -0.01949 -0.83361 D59 -2.81406 -0.00014 0.00000 -0.02549 -0.02562 -2.83969 D60 1.01719 -0.00041 0.00000 -0.00105 -0.00032 1.01687 D61 3.03384 0.00007 0.00000 -0.00664 -0.00661 3.02723 D62 -1.11372 0.00029 0.00000 0.01146 0.01182 -1.10190 D63 0.90293 0.00076 0.00000 0.00587 0.00553 0.90847 D64 -3.13058 -0.00021 0.00000 -0.00244 -0.00219 -3.13277 D65 -1.11392 0.00027 0.00000 -0.00803 -0.00848 -1.12240 D66 0.76599 0.00075 0.00000 -0.04127 -0.04184 0.72415 D67 -2.04590 0.00022 0.00000 -0.02942 -0.02931 -2.07522 D68 2.02525 0.00009 0.00000 -0.02778 -0.02786 1.99740 D69 -0.01600 0.00055 0.00000 -0.02973 -0.02975 -0.04574 D70 2.04739 -0.00019 0.00000 0.02905 0.02901 2.07639 D71 -2.02341 -0.00006 0.00000 0.02750 0.02764 -1.99577 D72 0.01754 -0.00050 0.00000 0.02947 0.02958 0.04712 D73 0.00201 0.00022 0.00000 -0.00240 -0.00243 -0.00042 D74 -1.68624 0.00361 0.00000 -0.13572 -0.13479 -1.82103 D75 1.93033 0.00150 0.00000 0.00219 0.00199 1.93232 D76 1.67679 -0.00396 0.00000 0.13975 0.13842 1.81522 D77 -0.01146 -0.00057 0.00000 0.00643 0.00606 -0.00540 D78 -2.67808 -0.00267 0.00000 0.14434 0.14285 -2.53523 D79 -1.92567 -0.00120 0.00000 -0.00508 -0.00477 -1.93043 D80 2.66927 0.00219 0.00000 -0.13840 -0.13713 2.53214 D81 0.00265 0.00009 0.00000 -0.00049 -0.00034 0.00231 D82 -1.98311 -0.00025 0.00000 0.01873 0.01937 -1.96374 D83 0.00856 -0.00040 0.00000 0.01914 0.01899 0.02754 D84 2.80215 0.00236 0.00000 -0.09692 -0.09773 2.70442 D85 2.21628 -0.00305 0.00000 0.08802 0.08664 2.30292 D86 -1.40601 -0.00081 0.00000 -0.05086 -0.05002 -1.45602 D87 1.98075 0.00080 0.00000 -0.01595 -0.01658 1.96417 D88 -0.01275 0.00026 0.00000 -0.01839 -0.01848 -0.03123 D89 -2.79534 -0.00196 0.00000 0.09121 0.09185 -2.70349 Item Value Threshold Converged? Maximum Force 0.013647 0.000450 NO RMS Force 0.001732 0.000300 NO Maximum Displacement 0.114309 0.001800 NO RMS Displacement 0.029136 0.001200 NO Predicted change in Energy= 4.315510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692990 0.759944 1.442999 2 6 0 -1.076531 1.351008 0.109242 3 6 0 -2.022069 0.715286 -0.682300 4 6 0 -2.028203 -0.694600 -0.692238 5 6 0 -1.090202 -1.350026 0.091038 6 6 0 -0.697932 -0.781194 1.431548 7 1 0 0.296756 1.146019 1.758819 8 1 0 -0.906054 2.423471 0.019514 9 1 0 -2.615667 1.266681 -1.404259 10 1 0 -2.626306 -1.230277 -1.422431 11 1 0 -0.928660 -2.422758 -0.013335 12 1 0 0.290609 -1.178261 1.737575 13 6 0 2.361389 -0.008930 0.341979 14 6 0 0.613537 -0.690964 -1.005037 15 6 0 0.615079 0.705684 -0.991525 16 1 0 3.398244 -0.008409 -0.020131 17 1 0 0.356347 -1.406085 -1.761381 18 1 0 0.363701 1.436917 -1.734750 19 1 0 2.234818 -0.018695 1.432215 20 8 0 1.685268 -1.166165 -0.216099 21 8 0 1.691166 1.161188 -0.194959 22 1 0 -1.416592 1.128910 2.199553 23 1 0 -1.420778 -1.156677 2.185636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508433 0.000000 3 C 2.507058 1.387343 0.000000 4 C 2.908218 2.394277 1.409935 0.000000 5 C 2.537233 2.701130 2.394147 1.386704 0.000000 6 C 1.541189 2.537344 2.908805 2.507505 1.508115 7 H 1.108328 2.156164 3.394339 3.847205 3.306869 8 H 2.199779 1.089628 2.157759 3.389421 3.778664 9 H 3.472801 2.160263 1.085182 2.167652 3.377886 10 H 3.988657 3.377996 2.167513 1.085292 2.159755 11 H 3.507997 3.778650 3.389746 2.157876 1.089836 12 H 2.193371 3.304200 3.845750 3.393347 2.155743 13 C 3.336562 3.704442 4.559423 4.561608 3.711468 14 C 3.131298 2.875342 3.004682 2.660197 2.130368 15 C 2.764217 2.118885 2.655233 3.006212 2.881991 16 H 4.412404 4.678500 5.508356 5.510800 4.685984 17 H 4.007598 3.626835 3.364743 2.708387 2.350979 18 H 3.416574 2.341357 2.705605 3.369185 3.635160 19 H 3.029596 3.819865 4.809468 4.810768 3.824520 20 O 3.481179 3.750938 4.183485 3.773453 2.798459 21 O 2.920291 2.790826 3.771530 4.186280 3.758191 22 H 1.110004 2.129406 2.973678 3.472997 3.270702 23 H 2.180510 3.273898 3.477191 2.977354 2.129321 6 7 8 9 10 6 C 0.000000 7 H 2.193322 0.000000 8 H 3.508138 2.470590 0.000000 9 H 3.989148 4.301375 2.507602 0.000000 10 H 3.473542 4.930661 4.288164 2.497047 0.000000 11 H 2.199012 4.168734 4.846392 4.288662 2.507899 12 H 1.108389 2.324384 4.166077 4.929026 4.300783 13 C 3.338113 2.757545 4.086164 5.426566 5.429727 14 C 2.768580 3.333729 3.613663 3.797303 3.310840 15 C 3.131467 2.803501 2.507356 3.304964 3.800027 16 H 4.413981 3.757206 4.943945 6.301491 6.305126 17 H 3.420056 4.348401 4.408032 4.012990 3.006995 18 H 4.009055 3.506299 2.379708 3.002473 4.018907 19 H 3.030252 2.284582 4.221963 5.764111 5.766061 20 O 2.922769 3.342822 4.433502 5.082175 4.477613 21 O 3.482264 2.400387 2.895670 4.474633 5.085897 22 H 2.180551 1.769208 2.586330 3.800555 4.488646 23 H 1.110020 2.904221 4.215980 4.493081 3.804847 11 12 13 14 15 11 H 0.000000 12 H 2.470036 0.000000 13 C 4.096003 2.757382 0.000000 14 C 2.522093 2.804221 2.309677 0.000000 15 C 3.623139 3.332044 2.310520 1.396714 0.000000 16 H 4.954919 3.757057 1.098268 3.031586 3.033075 17 H 2.395940 3.506981 3.224338 1.072195 2.262563 18 H 4.419339 4.347590 3.223978 2.263355 1.072509 19 H 4.228087 2.284247 1.097602 3.003446 3.003797 20 O 2.907363 2.400429 1.451820 1.413098 2.291377 21 O 4.443100 3.342045 1.451440 2.290846 1.414201 22 H 4.212991 2.907059 4.361009 4.207465 3.806545 23 H 2.584689 1.769200 4.361328 3.812574 4.208023 16 17 18 19 20 16 H 0.000000 17 H 3.773405 0.000000 18 H 3.773239 2.843136 0.000000 19 H 1.860907 3.956331 3.955951 0.000000 20 O 2.076798 2.052191 3.290726 2.082217 0.000000 21 O 2.076690 3.290336 2.051620 2.082157 2.327456 22 H 5.422466 5.025784 4.329325 3.903664 4.552392 23 H 5.422813 4.335819 5.027975 3.902054 3.926314 21 22 23 21 O 0.000000 22 H 3.923377 0.000000 23 H 4.552354 2.285634 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700128 0.765209 1.436944 2 6 0 -1.077827 1.350393 0.098933 3 6 0 -2.018705 0.710316 -0.694648 4 6 0 -2.023100 -0.699606 -0.698892 5 6 0 -1.088168 -1.350707 0.091627 6 6 0 -0.703165 -0.775968 1.431724 7 1 0 0.287591 1.153767 1.756043 8 1 0 -0.908199 2.422691 0.005690 9 1 0 -2.609415 1.258055 -1.421741 10 1 0 -2.616968 -1.238968 -1.429828 11 1 0 -0.924829 -2.423655 -0.007597 12 1 0 0.284337 -1.170585 1.744204 13 6 0 2.360538 -0.004395 0.354043 14 6 0 0.620138 -0.694015 -0.998746 15 6 0 0.619938 0.702677 -0.990897 16 1 0 3.399156 -0.004078 -0.002977 17 1 0 0.367522 -1.412510 -1.753433 18 1 0 0.371334 1.430584 -1.738308 19 1 0 2.228629 -0.009896 1.443676 20 8 0 1.688553 -1.164707 -0.202640 21 8 0 1.691554 1.162718 -0.190920 22 1 0 -1.427877 1.136356 2.188437 23 1 0 -1.429252 -1.149273 2.183778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9060055 1.1037227 1.0282123 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8278050992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo transition state PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001987 0.000866 -0.000545 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.533659624790E-02 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099322 -0.000114688 0.000493293 2 6 0.005584035 0.002513126 0.002839933 3 6 -0.003983976 -0.007829379 -0.004545082 4 6 -0.003892501 0.007952828 -0.004453457 5 6 0.005629184 -0.002833768 0.002858640 6 6 -0.000075483 0.000157304 0.000454156 7 1 0.000008066 -0.000102788 -0.000153585 8 1 -0.000341584 0.000562641 0.000396924 9 1 -0.000508221 -0.000029149 0.000307711 10 1 -0.000506684 0.000029054 0.000306157 11 1 -0.000199069 -0.000300894 0.000167042 12 1 0.000011879 0.000109637 -0.000155657 13 6 -0.000066260 -0.000014256 0.000370567 14 6 -0.001833974 -0.007761047 0.001827307 15 6 -0.001489020 0.007795959 0.002209365 16 1 -0.000025795 0.000011321 -0.000020908 17 1 -0.000200499 -0.000008290 -0.001618281 18 1 0.000004368 -0.000151954 -0.001899311 19 1 0.000018850 -0.000007562 0.000004879 20 8 0.000948051 -0.000185486 0.000156267 21 8 0.000888194 0.000211061 0.000161750 22 1 0.000064081 -0.000047116 0.000146703 23 1 0.000065681 0.000043446 0.000145588 ------------------------------------------------------------------- Cartesian Forces: Max 0.007952828 RMS 0.002509861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007085633 RMS 0.001013061 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05344 0.00191 0.00365 0.00477 0.00525 Eigenvalues --- 0.00783 0.00865 0.01053 0.01308 0.01336 Eigenvalues --- 0.01561 0.01870 0.01937 0.01949 0.02379 Eigenvalues --- 0.02639 0.02742 0.02831 0.03052 0.03299 Eigenvalues --- 0.03827 0.05167 0.05187 0.05281 0.05683 Eigenvalues --- 0.06189 0.06365 0.06693 0.06959 0.07464 Eigenvalues --- 0.07513 0.08540 0.08933 0.09142 0.10199 Eigenvalues --- 0.10239 0.10451 0.11428 0.13777 0.20085 Eigenvalues --- 0.22200 0.23290 0.23832 0.23971 0.24445 Eigenvalues --- 0.25049 0.25092 0.25144 0.25700 0.26528 Eigenvalues --- 0.26942 0.27611 0.28316 0.30803 0.31884 Eigenvalues --- 0.32818 0.34633 0.35817 0.37221 0.42070 Eigenvalues --- 0.52817 0.53882 0.61297 Eigenvectors required to have negative eigenvalues: R15 R7 D78 D76 D80 1 0.50742 0.46453 -0.21664 -0.21190 0.19615 D74 D84 D89 A52 D85 1 0.18910 0.17560 -0.16011 0.15842 -0.14220 RFO step: Lambda0=3.967295040D-04 Lambda=-5.43958449D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00821267 RMS(Int)= 0.00007066 Iteration 2 RMS(Cart)= 0.00006737 RMS(Int)= 0.00003934 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85052 0.00058 0.00000 -0.00158 -0.00157 2.84896 R2 2.91243 0.00018 0.00000 -0.00050 -0.00048 2.91195 R3 2.09444 -0.00007 0.00000 0.00041 0.00041 2.09485 R4 2.09760 0.00004 0.00000 0.00024 0.00024 2.09785 R5 2.62170 0.00708 0.00000 0.00542 0.00545 2.62714 R6 2.05910 0.00058 0.00000 0.00038 0.00037 2.05947 R7 4.00411 -0.00138 0.00000 0.04714 0.04722 4.05133 R8 4.42452 0.00002 0.00000 0.03363 0.03361 4.45814 R9 2.66439 -0.00430 0.00000 -0.00683 -0.00678 2.65761 R10 2.05070 0.00006 0.00000 0.00031 0.00031 2.05101 R11 2.62049 0.00709 0.00000 0.00578 0.00580 2.62629 R12 2.05090 0.00006 0.00000 0.00026 0.00026 2.05117 R13 2.84992 0.00060 0.00000 -0.00138 -0.00138 2.84855 R14 2.05949 0.00025 0.00000 -0.00050 -0.00050 2.05899 R15 4.02581 -0.00154 0.00000 0.04015 0.04019 4.06600 R16 4.44271 0.00016 0.00000 0.02129 0.02122 4.46393 R17 2.09455 -0.00007 0.00000 0.00041 0.00041 2.09496 R18 2.09763 0.00004 0.00000 0.00024 0.00024 2.09787 R19 4.49700 0.00024 0.00000 0.06118 0.06115 4.55814 R20 2.07543 -0.00002 0.00000 -0.00013 -0.00013 2.07529 R21 2.07417 0.00000 0.00000 -0.00007 -0.00007 2.07409 R22 2.74354 0.00091 0.00000 0.00130 0.00130 2.74484 R23 2.74282 0.00090 0.00000 0.00156 0.00156 2.74438 R24 2.63941 0.00586 0.00000 0.00643 0.00637 2.64578 R25 2.02615 0.00102 0.00000 0.00194 0.00194 2.02810 R26 2.67037 0.00060 0.00000 -0.00185 -0.00185 2.66852 R27 2.02675 0.00094 0.00000 0.00190 0.00188 2.02863 R28 2.67245 0.00055 0.00000 -0.00269 -0.00269 2.66976 A1 1.96540 0.00032 0.00000 0.00384 0.00379 1.96919 A2 1.92040 -0.00019 0.00000 -0.00218 -0.00217 1.91822 A3 1.88247 0.00006 0.00000 0.00094 0.00096 1.88343 A4 1.93190 0.00001 0.00000 -0.00188 -0.00183 1.93007 A5 1.91279 -0.00028 0.00000 -0.00060 -0.00063 1.91216 A6 1.84641 0.00007 0.00000 -0.00030 -0.00031 1.84610 A7 2.09234 -0.00028 0.00000 0.00591 0.00571 2.09805 A8 2.00281 0.00010 0.00000 0.00014 0.00021 2.00302 A9 1.70824 -0.00014 0.00000 -0.01191 -0.01185 1.69640 A10 2.15837 0.00021 0.00000 -0.01297 -0.01296 2.14542 A11 2.10675 0.00013 0.00000 -0.00051 -0.00049 2.10626 A12 1.67916 0.00026 0.00000 -0.01034 -0.01030 1.66886 A13 1.55750 -0.00003 0.00000 -0.01445 -0.01442 1.54308 A14 1.70326 -0.00001 0.00000 0.00944 0.00943 1.71269 A15 2.05466 0.00003 0.00000 0.00447 0.00439 2.05905 A16 2.11712 0.00016 0.00000 -0.00254 -0.00259 2.11454 A17 2.09558 -0.00012 0.00000 0.00117 0.00114 2.09672 A18 2.05523 0.00003 0.00000 0.00431 0.00424 2.05947 A19 2.09521 -0.00010 0.00000 0.00126 0.00123 2.09644 A20 2.11709 0.00015 0.00000 -0.00258 -0.00261 2.11447 A21 2.09409 -0.00031 0.00000 0.00530 0.00513 2.09922 A22 2.10761 0.00021 0.00000 -0.00074 -0.00073 2.10688 A23 1.67511 0.00029 0.00000 -0.00877 -0.00873 1.66638 A24 1.55321 -0.00007 0.00000 -0.01215 -0.01212 1.54108 A25 2.00185 0.00005 0.00000 0.00153 0.00156 2.00342 A26 1.70380 -0.00011 0.00000 -0.01078 -0.01072 1.69308 A27 2.15234 0.00027 0.00000 -0.01105 -0.01103 2.14131 A28 1.70792 -0.00009 0.00000 0.00525 0.00522 1.71314 A29 1.37950 0.00003 0.00000 0.00949 0.00948 1.38898 A30 1.96558 0.00036 0.00000 0.00391 0.00386 1.96944 A31 1.93191 0.00000 0.00000 -0.00190 -0.00186 1.93005 A32 1.91272 -0.00030 0.00000 -0.00063 -0.00064 1.91207 A33 1.92014 -0.00020 0.00000 -0.00220 -0.00217 1.91796 A34 1.88271 0.00004 0.00000 0.00093 0.00094 1.88365 A35 1.84631 0.00008 0.00000 -0.00030 -0.00031 1.84600 A36 2.02236 0.00002 0.00000 0.00047 0.00047 2.02282 A37 1.88947 -0.00035 0.00000 -0.00106 -0.00105 1.88842 A38 1.88977 -0.00038 0.00000 -0.00122 -0.00122 1.88855 A39 1.89761 -0.00019 0.00000 0.00016 0.00017 1.89777 A40 1.89798 -0.00016 0.00000 0.00010 0.00010 1.89808 A41 1.86017 0.00119 0.00000 0.00168 0.00166 1.86183 A42 1.88100 -0.00034 0.00000 -0.00142 -0.00142 1.87959 A43 1.78776 0.00057 0.00000 0.00433 0.00432 1.79207 A44 2.31044 -0.00072 0.00000 -0.00709 -0.00719 2.30325 A45 1.90713 -0.00061 0.00000 -0.00042 -0.00042 1.90671 A46 1.92994 0.00100 0.00000 0.01189 0.01195 1.94189 A47 1.88461 -0.00032 0.00000 -0.00237 -0.00239 1.88222 A48 1.78929 0.00050 0.00000 0.00295 0.00295 1.79224 A49 2.31149 -0.00059 0.00000 -0.00970 -0.00981 2.30168 A50 1.90537 -0.00051 0.00000 0.00047 0.00048 1.90585 A51 1.92738 0.00085 0.00000 0.01294 0.01302 1.94039 A52 1.46748 -0.00077 0.00000 0.00159 0.00163 1.46911 A53 1.87524 -0.00002 0.00000 -0.00101 -0.00103 1.87421 A54 1.87556 -0.00005 0.00000 -0.00125 -0.00127 1.87429 D1 0.60975 -0.00014 0.00000 -0.02436 -0.02439 0.58536 D2 -2.95090 -0.00024 0.00000 -0.01105 -0.01108 -2.96198 D3 -1.16792 -0.00029 0.00000 -0.00634 -0.00634 -1.17426 D4 -1.33392 -0.00002 0.00000 0.00295 0.00285 -1.33107 D5 2.77396 -0.00005 0.00000 -0.02567 -0.02567 2.74828 D6 -0.78670 -0.00014 0.00000 -0.01236 -0.01236 -0.79906 D7 0.99628 -0.00019 0.00000 -0.00765 -0.00762 0.98866 D8 0.83028 0.00008 0.00000 0.00165 0.00157 0.83186 D9 -1.50303 -0.00003 0.00000 -0.02666 -0.02665 -1.52968 D10 1.21950 -0.00012 0.00000 -0.01334 -0.01334 1.20616 D11 3.00248 -0.00018 0.00000 -0.00863 -0.00860 2.99388 D12 2.83649 0.00009 0.00000 0.00066 0.00059 2.83708 D13 -0.00383 -0.00001 0.00000 0.00101 0.00100 -0.00283 D14 2.15379 -0.00001 0.00000 -0.00043 -0.00043 2.15337 D15 -2.09957 -0.00009 0.00000 -0.00229 -0.00227 -2.10184 D16 -2.16166 0.00000 0.00000 0.00247 0.00245 -2.15921 D17 -0.00403 0.00000 0.00000 0.00103 0.00102 -0.00301 D18 2.02579 -0.00008 0.00000 -0.00083 -0.00082 2.02497 D19 2.09154 0.00008 0.00000 0.00429 0.00426 2.09580 D20 -2.03402 0.00009 0.00000 0.00285 0.00284 -2.03118 D21 -0.00420 0.00000 0.00000 0.00099 0.00099 -0.00321 D22 -0.63862 0.00026 0.00000 0.02506 0.02511 -0.61351 D23 2.69312 -0.00019 0.00000 0.00653 0.00654 2.69966 D24 2.94723 0.00037 0.00000 0.01066 0.01071 2.95794 D25 -0.00422 -0.00007 0.00000 -0.00788 -0.00785 -0.01207 D26 1.15550 0.00019 0.00000 0.00611 0.00614 1.16164 D27 -1.79595 -0.00026 0.00000 -0.01243 -0.01242 -1.80837 D28 1.61600 0.00037 0.00000 0.00112 0.00117 1.61718 D29 -1.33545 -0.00008 0.00000 -0.01742 -0.01739 -1.35284 D30 1.10249 -0.00018 0.00000 0.00064 0.00063 1.10312 D31 -0.90803 0.00030 0.00000 -0.00031 -0.00032 -0.90835 D32 -1.01630 0.00008 0.00000 -0.00057 -0.00060 -1.01690 D33 -3.02683 0.00055 0.00000 -0.00152 -0.00155 -3.02837 D34 3.13429 -0.00011 0.00000 0.00029 0.00029 3.13458 D35 1.12377 0.00037 0.00000 -0.00067 -0.00066 1.12311 D36 0.00152 -0.00002 0.00000 -0.00044 -0.00043 0.00109 D37 -2.95332 -0.00049 0.00000 -0.01784 -0.01790 -2.97122 D38 2.95542 0.00045 0.00000 0.01743 0.01751 2.97293 D39 0.00057 -0.00002 0.00000 0.00003 0.00004 0.00061 D40 0.63456 -0.00025 0.00000 -0.02403 -0.02407 0.61049 D41 -2.94718 -0.00036 0.00000 -0.00769 -0.00773 -2.95491 D42 -1.15226 -0.00023 0.00000 -0.00719 -0.00723 -1.15949 D43 -1.61026 -0.00040 0.00000 -0.00390 -0.00395 -1.61421 D44 -2.69625 0.00019 0.00000 -0.00596 -0.00597 -2.70222 D45 0.00520 0.00008 0.00000 0.01038 0.01037 0.01557 D46 1.80012 0.00021 0.00000 0.01088 0.01087 1.81098 D47 1.34211 0.00004 0.00000 0.01417 0.01415 1.35626 D48 -0.60315 0.00016 0.00000 0.02266 0.02270 -0.58045 D49 -2.76729 0.00005 0.00000 0.02396 0.02397 -2.74332 D50 1.50982 0.00004 0.00000 0.02496 0.02497 1.53478 D51 2.95324 0.00021 0.00000 0.00789 0.00790 2.96114 D52 0.78909 0.00010 0.00000 0.00919 0.00918 0.79827 D53 -1.21698 0.00009 0.00000 0.01019 0.01017 -1.20681 D54 1.16746 0.00036 0.00000 0.00700 0.00702 1.17448 D55 -0.99669 0.00025 0.00000 0.00830 0.00829 -0.98839 D56 -3.00276 0.00024 0.00000 0.00930 0.00929 -2.99347 D57 1.33053 0.00000 0.00000 0.00002 0.00009 1.33063 D58 -0.83361 -0.00011 0.00000 0.00132 0.00136 -0.83225 D59 -2.83969 -0.00012 0.00000 0.00232 0.00236 -2.83733 D60 1.01687 -0.00002 0.00000 -0.00048 -0.00046 1.01640 D61 3.02723 -0.00058 0.00000 0.00046 0.00048 3.02771 D62 -1.10190 0.00026 0.00000 -0.00180 -0.00178 -1.10368 D63 0.90847 -0.00030 0.00000 -0.00086 -0.00084 0.90763 D64 -3.13277 0.00025 0.00000 -0.00215 -0.00214 -3.13491 D65 -1.12240 -0.00031 0.00000 -0.00120 -0.00120 -1.12360 D66 0.72415 0.00031 0.00000 0.01053 0.01059 0.73475 D67 -2.07522 -0.00020 0.00000 -0.00870 -0.00870 -2.08392 D68 1.99740 0.00013 0.00000 -0.00869 -0.00869 1.98871 D69 -0.04574 -0.00021 0.00000 -0.00978 -0.00978 -0.05552 D70 2.07639 0.00019 0.00000 0.00823 0.00822 2.08462 D71 -1.99577 -0.00015 0.00000 0.00806 0.00806 -1.98771 D72 0.04712 0.00017 0.00000 0.00919 0.00919 0.05631 D73 -0.00042 -0.00004 0.00000 0.00066 0.00066 0.00024 D74 -1.82103 -0.00005 0.00000 0.01590 0.01584 -1.80519 D75 1.93232 0.00014 0.00000 0.00314 0.00313 1.93545 D76 1.81522 0.00009 0.00000 -0.01693 -0.01687 1.79834 D77 -0.00540 0.00008 0.00000 -0.00169 -0.00169 -0.00709 D78 -2.53523 0.00027 0.00000 -0.01445 -0.01440 -2.54963 D79 -1.93043 -0.00024 0.00000 -0.00346 -0.00345 -1.93388 D80 2.53214 -0.00026 0.00000 0.01178 0.01173 2.54387 D81 0.00231 -0.00007 0.00000 -0.00098 -0.00098 0.00133 D82 -1.96374 0.00050 0.00000 0.00644 0.00644 -1.95730 D83 0.02754 0.00014 0.00000 0.00675 0.00675 0.03429 D84 2.70442 -0.00062 0.00000 0.01106 0.01106 2.71548 D85 2.30292 0.00012 0.00000 -0.01234 -0.01226 2.29067 D86 -1.45602 -0.00043 0.00000 -0.00274 -0.00271 -1.45873 D87 1.96417 -0.00037 0.00000 -0.00626 -0.00627 1.95790 D88 -0.03123 -0.00004 0.00000 -0.00519 -0.00518 -0.03641 D89 -2.70349 0.00053 0.00000 -0.00747 -0.00748 -2.71097 Item Value Threshold Converged? Maximum Force 0.007086 0.000450 NO RMS Force 0.001013 0.000300 NO Maximum Displacement 0.042819 0.001800 NO RMS Displacement 0.008205 0.001200 NO Predicted change in Energy=-7.587705D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693256 0.759934 1.442366 2 6 0 -1.089199 1.356423 0.115602 3 6 0 -2.023066 0.714039 -0.689358 4 6 0 -2.028727 -0.692255 -0.699865 5 6 0 -1.101494 -1.354394 0.095923 6 6 0 -0.698160 -0.780948 1.430350 7 1 0 0.300848 1.144165 1.747323 8 1 0 -0.928713 2.431130 0.032136 9 1 0 -2.619254 1.266686 -1.408466 10 1 0 -2.629002 -1.229056 -1.427654 11 1 0 -0.947457 -2.428273 -0.005169 12 1 0 0.294428 -1.176185 1.726258 13 6 0 2.366013 -0.008851 0.345456 14 6 0 0.624186 -0.693406 -1.006192 15 6 0 0.626436 0.706621 -0.993696 16 1 0 3.405667 -0.008378 -0.008319 17 1 0 0.354110 -1.403903 -1.763861 18 1 0 0.363554 1.430345 -1.741711 19 1 0 2.230216 -0.018024 1.434547 20 8 0 1.695624 -1.167657 -0.218038 21 8 0 1.701243 1.162361 -0.198064 22 1 0 -1.407110 1.127886 2.208796 23 1 0 -1.411959 -1.156193 2.193308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507604 0.000000 3 C 2.512916 1.390225 0.000000 4 C 2.912299 2.396827 1.406345 0.000000 5 C 2.539674 2.710915 2.396743 1.389772 0.000000 6 C 1.540936 2.539651 2.912649 2.513183 1.507386 7 H 1.108547 2.154019 3.394555 3.845528 3.307035 8 H 2.199338 1.089825 2.160223 3.391370 3.790002 9 H 3.477572 2.161459 1.085346 2.165246 3.381840 10 H 3.992518 3.381913 2.165146 1.085432 2.161083 11 H 3.510646 3.789274 3.391043 2.159978 1.089570 12 H 2.191956 3.304957 3.844337 3.393716 2.153682 13 C 3.339666 3.722270 4.566993 4.568750 3.727781 14 C 3.137401 2.897570 3.014835 2.670540 2.151635 15 C 2.771070 2.143872 2.666934 3.015473 2.901860 16 H 4.415423 4.699134 5.518773 5.520739 4.705011 17 H 4.007375 3.637983 3.360239 2.704892 2.362209 18 H 3.421205 2.359146 2.704902 3.363611 3.643904 19 H 3.025222 3.827170 4.810125 4.811330 3.831199 20 O 3.489885 3.773266 4.194232 3.785360 2.820871 21 O 2.930287 2.814713 3.783232 4.195721 3.778334 22 H 1.110132 2.129497 2.991650 3.487066 3.274041 23 H 2.179906 3.276320 3.490127 2.994343 2.129482 6 7 8 9 10 6 C 0.000000 7 H 2.191928 0.000000 8 H 3.510784 2.471835 0.000000 9 H 3.992779 4.301281 2.507827 0.000000 10 H 3.478094 4.929166 4.291728 2.495835 0.000000 11 H 2.199214 4.170348 4.859583 4.291488 2.507823 12 H 1.108605 2.320455 4.168795 4.927845 4.300744 13 C 3.341001 2.749470 4.111800 5.436555 5.439025 14 C 2.773626 3.326118 3.640378 3.810996 3.323820 15 C 3.137422 2.794752 2.538652 3.319670 3.812222 16 H 4.416790 3.748405 4.973901 6.315527 6.318370 17 H 3.420283 4.338652 4.424785 4.012386 3.007086 18 H 4.009866 3.501313 2.412065 3.005824 4.015773 19 H 3.026129 2.273977 4.236029 5.766330 5.768084 20 O 2.932053 3.339546 4.461054 5.095225 4.491028 21 O 3.490747 2.397074 2.929067 4.488057 5.097233 22 H 2.179962 1.769278 2.581697 3.817479 4.502440 23 H 1.110145 2.902457 4.215813 4.505628 3.820715 11 12 13 14 15 11 H 0.000000 12 H 2.471404 0.000000 13 C 4.117721 2.749681 0.000000 14 C 2.545952 2.794298 2.308577 0.000000 15 C 3.644432 3.324656 2.308974 1.400085 0.000000 16 H 4.980522 3.748646 1.098198 3.033423 3.034192 17 H 2.415866 3.498049 3.231585 1.073223 2.263101 18 H 4.429815 4.338847 3.230696 2.262573 1.073504 19 H 4.240246 2.274579 1.097563 2.998780 2.998931 20 O 2.936042 2.396605 1.452508 1.412119 2.292973 21 O 4.466035 3.339302 1.452264 2.292813 1.412778 22 H 4.214165 2.904621 4.358976 4.216565 3.816901 23 H 2.582101 1.769263 4.359360 3.820583 4.216885 16 17 18 19 20 16 H 0.000000 17 H 3.787007 0.000000 18 H 3.785370 2.834350 0.000000 19 H 1.861086 3.958567 3.958639 0.000000 20 O 2.076574 2.060349 3.293267 2.082903 0.000000 21 O 2.076462 3.294267 2.060116 2.082916 2.330110 22 H 5.419366 5.029300 4.339728 3.891364 4.559168 23 H 5.419794 4.340454 5.032594 3.890576 3.933420 21 22 23 21 O 0.000000 22 H 3.931415 0.000000 23 H 4.559208 2.284137 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702635 0.766974 1.435856 2 6 0 -1.093015 1.355391 0.103851 3 6 0 -2.021783 0.706924 -0.702131 4 6 0 -2.024989 -0.699415 -0.704838 5 6 0 -1.100582 -1.355510 0.099202 6 6 0 -0.704848 -0.773957 1.432395 7 1 0 0.289288 1.154619 1.743584 8 1 0 -0.933953 2.429895 0.015198 9 1 0 -2.615342 1.254529 -1.427245 10 1 0 -2.620731 -1.241294 -1.432588 11 1 0 -0.944212 -2.429666 0.004852 12 1 0 0.286935 -1.165821 1.735405 13 6 0 2.363342 -0.002586 0.358391 14 6 0 0.629408 -0.697665 -0.998026 15 6 0 0.629204 0.702412 -0.993313 16 1 0 3.404735 -0.002274 0.009766 17 1 0 0.364305 -1.412829 -1.753055 18 1 0 0.368797 1.421510 -1.746636 19 1 0 2.222164 -0.005940 1.446831 20 8 0 1.697735 -1.165667 -0.201954 21 8 0 1.699275 1.164432 -0.194922 22 1 0 -1.420907 1.137941 2.196686 23 1 0 -1.421777 -1.146194 2.193889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000230 1.0967983 1.0221410 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3081008483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo transition state PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000774 0.000419 -0.000231 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543859912420E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024905 -0.000019665 -0.000124461 2 6 -0.001068099 0.000131456 0.000422251 3 6 0.000154704 0.001105830 0.000330476 4 6 0.000130254 -0.001087159 0.000274588 5 6 -0.000943232 -0.000085844 0.000433022 6 6 0.000022498 -0.000007593 -0.000107972 7 1 0.000012065 0.000009820 0.000015604 8 1 0.000097968 -0.000119203 -0.000072021 9 1 0.000064526 0.000002142 -0.000084172 10 1 0.000062121 0.000000147 -0.000081324 11 1 0.000094353 0.000067645 -0.000077828 12 1 0.000012584 -0.000005606 0.000017384 13 6 0.000020343 -0.000004188 0.000031575 14 6 0.000824088 0.000654318 -0.000552245 15 6 0.000957067 -0.000589658 -0.000580685 16 1 0.000012150 -0.000000908 0.000010466 17 1 -0.000074094 -0.000048399 0.000110240 18 1 -0.000061003 0.000011343 0.000073250 19 1 -0.000009552 0.000000962 -0.000008410 20 8 -0.000164649 0.000004831 -0.000005008 21 8 -0.000166641 -0.000015527 -0.000007435 22 1 -0.000001003 0.000014768 -0.000006475 23 1 -0.000001355 -0.000019511 -0.000010820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105830 RMS 0.000345810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000837701 RMS 0.000118050 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06163 0.00191 0.00372 0.00478 0.00538 Eigenvalues --- 0.00855 0.00889 0.01091 0.01293 0.01453 Eigenvalues --- 0.01543 0.01870 0.01943 0.01955 0.02382 Eigenvalues --- 0.02639 0.02742 0.02842 0.03059 0.03326 Eigenvalues --- 0.03824 0.05173 0.05187 0.05286 0.05683 Eigenvalues --- 0.06190 0.06365 0.06693 0.06957 0.07482 Eigenvalues --- 0.07557 0.08540 0.08934 0.09151 0.10200 Eigenvalues --- 0.10244 0.10452 0.11437 0.13782 0.20093 Eigenvalues --- 0.22222 0.23299 0.23832 0.23972 0.24454 Eigenvalues --- 0.25049 0.25092 0.25144 0.25701 0.26530 Eigenvalues --- 0.26943 0.27612 0.28314 0.30810 0.31883 Eigenvalues --- 0.32820 0.34637 0.35936 0.37223 0.42101 Eigenvalues --- 0.52821 0.53894 0.61324 Eigenvectors required to have negative eigenvalues: R15 R7 D78 D76 D80 1 0.50709 0.47294 -0.20824 -0.20437 0.18751 D74 D84 D89 A52 R8 1 0.18223 0.17303 -0.15576 0.14938 0.14855 RFO step: Lambda0=2.198993904D-05 Lambda=-8.56967634D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00188290 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84896 -0.00005 0.00000 -0.00005 -0.00004 2.84891 R2 2.91195 0.00008 0.00000 0.00008 0.00008 2.91203 R3 2.09485 0.00002 0.00000 0.00000 0.00000 2.09485 R4 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R5 2.62714 -0.00041 0.00000 0.00110 0.00110 2.62824 R6 2.05947 -0.00013 0.00000 -0.00027 -0.00027 2.05920 R7 4.05133 0.00058 0.00000 -0.00618 -0.00618 4.04515 R8 4.45814 0.00024 0.00000 0.00175 0.00175 4.45988 R9 2.65761 0.00084 0.00000 -0.00002 -0.00002 2.65759 R10 2.05101 0.00002 0.00000 -0.00007 -0.00007 2.05094 R11 2.62629 -0.00036 0.00000 0.00126 0.00126 2.62755 R12 2.05117 0.00002 0.00000 -0.00009 -0.00009 2.05108 R13 2.84855 -0.00007 0.00000 -0.00005 -0.00005 2.84850 R14 2.05899 -0.00005 0.00000 -0.00009 -0.00009 2.05890 R15 4.06600 0.00061 0.00000 -0.00879 -0.00879 4.05721 R16 4.46393 0.00020 0.00000 0.00038 0.00038 4.46431 R17 2.09496 0.00002 0.00000 -0.00003 -0.00003 2.09494 R18 2.09787 0.00000 0.00000 -0.00001 -0.00001 2.09785 R19 4.55814 0.00007 0.00000 -0.00358 -0.00358 4.55456 R20 2.07529 0.00001 0.00000 0.00000 0.00000 2.07529 R21 2.07409 -0.00001 0.00000 0.00000 0.00000 2.07410 R22 2.74484 -0.00005 0.00000 -0.00010 -0.00010 2.74474 R23 2.74438 -0.00004 0.00000 -0.00002 -0.00002 2.74436 R24 2.64578 -0.00032 0.00000 0.00133 0.00133 2.64710 R25 2.02810 -0.00008 0.00000 0.00012 0.00012 2.02822 R26 2.66852 -0.00009 0.00000 0.00006 0.00006 2.66858 R27 2.02863 -0.00008 0.00000 0.00002 0.00002 2.02865 R28 2.66976 -0.00009 0.00000 -0.00017 -0.00017 2.66959 A1 1.96919 0.00005 0.00000 -0.00052 -0.00052 1.96867 A2 1.91822 0.00000 0.00000 0.00014 0.00014 1.91836 A3 1.88343 -0.00003 0.00000 0.00018 0.00018 1.88361 A4 1.93007 -0.00004 0.00000 0.00023 0.00024 1.93031 A5 1.91216 0.00002 0.00000 0.00005 0.00005 1.91221 A6 1.84610 0.00000 0.00000 -0.00006 -0.00006 1.84605 A7 2.09805 0.00002 0.00000 -0.00111 -0.00112 2.09693 A8 2.00302 0.00005 0.00000 0.00052 0.00052 2.00354 A9 1.69640 -0.00002 0.00000 0.00253 0.00254 1.69893 A10 2.14542 -0.00007 0.00000 0.00240 0.00240 2.14781 A11 2.10626 -0.00004 0.00000 -0.00006 -0.00006 2.10619 A12 1.66886 0.00002 0.00000 0.00164 0.00164 1.67050 A13 1.54308 0.00003 0.00000 0.00163 0.00163 1.54471 A14 1.71269 -0.00007 0.00000 -0.00262 -0.00262 1.71008 A15 2.05905 -0.00006 0.00000 -0.00089 -0.00089 2.05816 A16 2.11454 0.00002 0.00000 0.00011 0.00011 2.11464 A17 2.09672 0.00003 0.00000 0.00038 0.00037 2.09709 A18 2.05947 -0.00006 0.00000 -0.00090 -0.00091 2.05856 A19 2.09644 0.00002 0.00000 0.00040 0.00040 2.09684 A20 2.11447 0.00002 0.00000 0.00009 0.00009 2.11456 A21 2.09922 0.00003 0.00000 -0.00125 -0.00126 2.09796 A22 2.10688 -0.00004 0.00000 -0.00024 -0.00024 2.10664 A23 1.66638 0.00000 0.00000 0.00176 0.00176 1.66814 A24 1.54108 0.00003 0.00000 0.00163 0.00164 1.54272 A25 2.00342 0.00003 0.00000 0.00044 0.00045 2.00387 A26 1.69308 -0.00002 0.00000 0.00315 0.00316 1.69624 A27 2.14131 -0.00008 0.00000 0.00322 0.00322 2.14453 A28 1.71314 -0.00003 0.00000 -0.00237 -0.00237 1.71077 A29 1.38898 -0.00002 0.00000 -0.00245 -0.00245 1.38652 A30 1.96944 0.00002 0.00000 -0.00066 -0.00067 1.96877 A31 1.93005 -0.00003 0.00000 0.00024 0.00024 1.93029 A32 1.91207 0.00003 0.00000 0.00012 0.00012 1.91219 A33 1.91796 0.00000 0.00000 0.00024 0.00024 1.91820 A34 1.88365 -0.00002 0.00000 0.00015 0.00015 1.88380 A35 1.84600 0.00000 0.00000 -0.00004 -0.00004 1.84596 A36 2.02282 0.00000 0.00000 -0.00001 -0.00001 2.02281 A37 1.88842 0.00004 0.00000 0.00007 0.00007 1.88848 A38 1.88855 0.00005 0.00000 0.00005 0.00005 1.88860 A39 1.89777 0.00000 0.00000 0.00000 0.00000 1.89777 A40 1.89808 0.00000 0.00000 -0.00008 -0.00008 1.89800 A41 1.86183 -0.00010 0.00000 -0.00004 -0.00004 1.86179 A42 1.87959 0.00003 0.00000 0.00053 0.00053 1.88012 A43 1.79207 -0.00006 0.00000 -0.00151 -0.00151 1.79056 A44 2.30325 0.00014 0.00000 -0.00109 -0.00110 2.30216 A45 1.90671 0.00003 0.00000 -0.00038 -0.00038 1.90633 A46 1.94189 -0.00007 0.00000 -0.00072 -0.00073 1.94116 A47 1.88222 0.00001 0.00000 -0.00049 -0.00049 1.88174 A48 1.79224 -0.00004 0.00000 -0.00106 -0.00106 1.79118 A49 2.30168 0.00011 0.00000 -0.00117 -0.00118 2.30051 A50 1.90585 0.00002 0.00000 -0.00020 -0.00020 1.90565 A51 1.94039 -0.00004 0.00000 -0.00014 -0.00014 1.94025 A52 1.46911 0.00015 0.00000 -0.00366 -0.00366 1.46545 A53 1.87421 0.00002 0.00000 0.00030 0.00030 1.87451 A54 1.87429 0.00003 0.00000 0.00027 0.00027 1.87456 D1 0.58536 0.00002 0.00000 0.00437 0.00436 0.58973 D2 -2.96198 0.00009 0.00000 0.00269 0.00269 -2.95929 D3 -1.17426 0.00001 0.00000 0.00114 0.00114 -1.17313 D4 -1.33107 0.00002 0.00000 0.00094 0.00094 -1.33013 D5 2.74828 0.00000 0.00000 0.00440 0.00440 2.75269 D6 -0.79906 0.00007 0.00000 0.00273 0.00273 -0.79633 D7 0.98866 -0.00001 0.00000 0.00117 0.00117 0.98983 D8 0.83186 0.00000 0.00000 0.00098 0.00098 0.83283 D9 -1.52968 -0.00001 0.00000 0.00451 0.00451 -1.52517 D10 1.20616 0.00006 0.00000 0.00284 0.00284 1.20900 D11 2.99388 -0.00002 0.00000 0.00128 0.00128 2.99516 D12 2.83708 -0.00001 0.00000 0.00108 0.00108 2.83816 D13 -0.00283 0.00000 0.00000 0.00046 0.00046 -0.00237 D14 2.15337 0.00000 0.00000 0.00046 0.00047 2.15383 D15 -2.10184 0.00000 0.00000 0.00063 0.00063 -2.10121 D16 -2.15921 0.00000 0.00000 0.00048 0.00048 -2.15873 D17 -0.00301 0.00000 0.00000 0.00048 0.00048 -0.00253 D18 2.02497 0.00000 0.00000 0.00064 0.00064 2.02561 D19 2.09580 0.00001 0.00000 0.00038 0.00038 2.09618 D20 -2.03118 0.00000 0.00000 0.00039 0.00039 -2.03080 D21 -0.00321 0.00000 0.00000 0.00055 0.00055 -0.00266 D22 -0.61351 0.00001 0.00000 -0.00466 -0.00465 -0.61816 D23 2.69966 0.00007 0.00000 -0.00200 -0.00200 2.69766 D24 2.95794 -0.00008 0.00000 -0.00300 -0.00300 2.95495 D25 -0.01207 -0.00002 0.00000 -0.00034 -0.00034 -0.01242 D26 1.16164 0.00000 0.00000 -0.00091 -0.00091 1.16073 D27 -1.80837 0.00006 0.00000 0.00174 0.00174 -1.80663 D28 1.61718 -0.00005 0.00000 -0.00101 -0.00101 1.61617 D29 -1.35284 0.00001 0.00000 0.00165 0.00165 -1.35119 D30 1.10312 -0.00004 0.00000 -0.00023 -0.00023 1.10289 D31 -0.90835 -0.00005 0.00000 0.00067 0.00067 -0.90768 D32 -1.01690 -0.00006 0.00000 0.00008 0.00008 -1.01682 D33 -3.02837 -0.00007 0.00000 0.00099 0.00098 -3.02739 D34 3.13458 -0.00001 0.00000 0.00031 0.00031 3.13489 D35 1.12311 -0.00002 0.00000 0.00121 0.00121 1.12432 D36 0.00109 0.00000 0.00000 -0.00016 -0.00016 0.00093 D37 -2.97122 0.00006 0.00000 0.00252 0.00252 -2.96871 D38 2.97293 -0.00006 0.00000 -0.00282 -0.00281 2.97011 D39 0.00061 0.00000 0.00000 -0.00013 -0.00013 0.00048 D40 0.61049 -0.00001 0.00000 0.00517 0.00517 0.61565 D41 -2.95491 0.00006 0.00000 0.00240 0.00240 -2.95251 D42 -1.15949 0.00002 0.00000 0.00065 0.00064 -1.15885 D43 -1.61421 0.00006 0.00000 0.00057 0.00057 -1.61365 D44 -2.70222 -0.00007 0.00000 0.00249 0.00249 -2.69973 D45 0.01557 0.00000 0.00000 -0.00028 -0.00028 0.01529 D46 1.81098 -0.00004 0.00000 -0.00203 -0.00204 1.80895 D47 1.35626 0.00000 0.00000 -0.00211 -0.00211 1.35415 D48 -0.58045 -0.00002 0.00000 -0.00516 -0.00516 -0.58561 D49 -2.74332 0.00001 0.00000 -0.00517 -0.00517 -2.74849 D50 1.53478 0.00002 0.00000 -0.00533 -0.00533 1.52945 D51 2.96114 -0.00007 0.00000 -0.00242 -0.00242 2.95872 D52 0.79827 -0.00004 0.00000 -0.00243 -0.00243 0.79584 D53 -1.20681 -0.00003 0.00000 -0.00260 -0.00260 -1.20940 D54 1.17448 -0.00003 0.00000 -0.00143 -0.00143 1.17304 D55 -0.98839 -0.00001 0.00000 -0.00144 -0.00144 -0.98984 D56 -2.99347 0.00000 0.00000 -0.00161 -0.00161 -2.99508 D57 1.33063 -0.00002 0.00000 -0.00117 -0.00117 1.32946 D58 -0.83225 0.00000 0.00000 -0.00118 -0.00118 -0.83342 D59 -2.83733 0.00001 0.00000 -0.00134 -0.00134 -2.83867 D60 1.01640 0.00005 0.00000 0.00055 0.00055 1.01695 D61 3.02771 0.00007 0.00000 -0.00036 -0.00036 3.02735 D62 -1.10368 0.00003 0.00000 0.00088 0.00088 -1.10280 D63 0.90763 0.00005 0.00000 -0.00002 -0.00003 0.90760 D64 -3.13491 0.00000 0.00000 0.00022 0.00023 -3.13469 D65 -1.12360 0.00003 0.00000 -0.00068 -0.00068 -1.12429 D66 0.73475 0.00004 0.00000 -0.00093 -0.00093 0.73382 D67 -2.08392 0.00001 0.00000 -0.00087 -0.00087 -2.08479 D68 1.98871 -0.00001 0.00000 -0.00091 -0.00091 1.98780 D69 -0.05552 0.00004 0.00000 -0.00080 -0.00080 -0.05632 D70 2.08462 -0.00001 0.00000 0.00072 0.00072 2.08534 D71 -1.98771 0.00002 0.00000 0.00069 0.00069 -1.98702 D72 0.05631 -0.00004 0.00000 0.00063 0.00063 0.05695 D73 0.00024 0.00000 0.00000 -0.00038 -0.00038 -0.00014 D74 -1.80519 0.00012 0.00000 -0.00495 -0.00495 -1.81014 D75 1.93545 -0.00003 0.00000 -0.00194 -0.00194 1.93351 D76 1.79834 -0.00015 0.00000 0.00597 0.00597 1.80431 D77 -0.00709 -0.00002 0.00000 0.00140 0.00140 -0.00569 D78 -2.54963 -0.00018 0.00000 0.00441 0.00441 -2.54522 D79 -1.93388 0.00004 0.00000 0.00129 0.00129 -1.93259 D80 2.54387 0.00016 0.00000 -0.00328 -0.00328 2.54059 D81 0.00133 0.00001 0.00000 -0.00027 -0.00027 0.00106 D82 -1.95730 -0.00005 0.00000 0.00095 0.00095 -1.95635 D83 0.03429 -0.00003 0.00000 0.00067 0.00067 0.03496 D84 2.71548 0.00018 0.00000 -0.00314 -0.00314 2.71234 D85 2.29067 -0.00012 0.00000 0.00301 0.00301 2.29367 D86 -1.45873 0.00005 0.00000 -0.00007 -0.00007 -1.45880 D87 1.95790 0.00002 0.00000 -0.00137 -0.00138 1.95653 D88 -0.03641 0.00002 0.00000 -0.00023 -0.00023 -0.03664 D89 -2.71097 -0.00016 0.00000 0.00249 0.00249 -2.70847 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.010344 0.001800 NO RMS Displacement 0.001883 0.001200 NO Predicted change in Energy= 6.714130D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692757 0.760081 1.442864 2 6 0 -1.086795 1.355759 0.115196 3 6 0 -2.023633 0.713983 -0.687800 4 6 0 -2.028918 -0.692304 -0.698373 5 6 0 -1.098164 -1.353430 0.095312 6 6 0 -0.697470 -0.780845 1.430876 7 1 0 0.300749 1.144677 1.749307 8 1 0 -0.924226 2.429868 0.029967 9 1 0 -2.619991 1.266836 -1.406553 10 1 0 -2.629157 -1.229584 -1.425765 11 1 0 -0.941983 -2.426797 -0.007412 12 1 0 0.294462 -1.176209 1.728759 13 6 0 2.363524 -0.009207 0.345817 14 6 0 0.622115 -0.693588 -1.006858 15 6 0 0.624973 0.707142 -0.994454 16 1 0 3.403572 -0.009024 -0.006800 17 1 0 0.355100 -1.403175 -1.766549 18 1 0 0.364728 1.430006 -1.744238 19 1 0 2.226520 -0.018299 1.434759 20 8 0 1.693383 -1.167755 -0.218362 21 8 0 1.699634 1.162178 -0.198380 22 1 0 -1.407883 1.128022 2.208106 23 1 0 -1.412852 -1.156267 2.192252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507581 0.000000 3 C 2.512586 1.390807 0.000000 4 C 2.911983 2.396675 1.406337 0.000000 5 C 2.539129 2.709285 2.396655 1.390441 0.000000 6 C 1.540980 2.539225 2.912389 2.512826 1.507362 7 H 1.108547 2.154102 3.395253 3.846165 3.306538 8 H 2.199555 1.089680 2.160589 3.390985 3.787857 9 H 3.477098 2.162018 1.085309 2.165437 3.381915 10 H 3.992172 3.381928 2.165342 1.085382 2.161702 11 H 3.510214 3.787312 3.390781 2.160398 1.089524 12 H 2.192158 3.304893 3.845277 3.394588 2.153825 13 C 3.337090 3.717664 4.564923 4.566235 3.721958 14 C 3.137383 2.894685 3.013808 2.668921 2.146982 15 C 2.771233 2.140602 2.666308 3.014838 2.898749 16 H 4.412817 4.694775 5.517341 5.518794 4.699306 17 H 4.009740 3.637546 3.362205 2.707374 2.362409 18 H 3.424134 2.360069 2.707954 3.365646 3.643009 19 H 3.021278 3.821955 4.806797 4.807628 3.824946 20 O 3.488537 3.769453 4.192555 3.783119 2.815245 21 O 2.928975 2.810692 3.781947 4.194185 3.773885 22 H 1.110127 2.129609 2.989457 3.485239 3.273748 23 H 2.180024 3.275781 3.487920 2.991741 2.129567 6 7 8 9 10 6 C 0.000000 7 H 2.192139 0.000000 8 H 3.510362 2.471520 0.000000 9 H 3.992505 4.301756 2.508357 0.000000 10 H 3.477525 4.929761 4.291565 2.496511 0.000000 11 H 2.199458 4.169637 4.856841 4.291414 2.508306 12 H 1.108592 2.320985 4.168319 4.928762 4.301328 13 C 3.338033 2.748868 4.105868 5.434567 5.436422 14 C 2.773349 3.328504 3.636227 3.809760 3.321678 15 C 3.137704 2.797281 2.533227 3.318565 3.811338 16 H 4.413747 3.747325 4.967834 6.314304 6.316411 17 H 3.423263 4.342321 4.422257 4.013691 3.008663 18 H 4.012167 3.505762 2.410172 3.008189 4.017237 19 H 3.021789 2.271574 4.230149 5.763098 5.764322 20 O 2.930165 3.340433 4.456055 5.093548 4.488429 21 O 3.489401 2.398056 2.922981 4.486624 5.095628 22 H 2.180033 1.769236 2.583218 3.815002 4.500537 23 H 1.110137 2.902924 4.215992 4.503333 3.817698 11 12 13 14 15 11 H 0.000000 12 H 2.471246 0.000000 13 C 4.110461 2.748716 0.000000 14 C 2.539549 2.797120 2.308811 0.000000 15 C 3.640217 3.327482 2.309122 1.400787 0.000000 16 H 4.972874 3.747139 1.098197 3.034015 3.034628 17 H 2.413461 3.503195 3.230945 1.073286 2.263272 18 H 4.427075 4.342696 3.230302 2.262660 1.073516 19 H 4.233218 2.271572 1.097565 2.998603 2.998716 20 O 2.928284 2.397569 1.452453 1.412152 2.293263 21 O 4.460420 3.340124 1.452255 2.293152 1.412688 22 H 4.214536 2.904691 4.357170 4.216058 3.816547 23 H 2.583502 1.769221 4.357302 3.819615 4.216647 16 17 18 19 20 16 H 0.000000 17 H 3.785969 0.000000 18 H 3.784716 2.833285 0.000000 19 H 1.861083 3.958342 3.958521 0.000000 20 O 2.076574 2.059929 3.292717 2.082857 0.000000 21 O 2.076492 3.293624 2.059948 2.082854 2.330026 22 H 5.417451 5.031198 4.342162 3.888573 4.558091 23 H 5.417557 4.342663 5.034337 3.887646 3.931906 21 22 23 21 O 0.000000 22 H 3.930522 0.000000 23 H 4.558275 2.284349 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702126 0.767282 1.436055 2 6 0 -1.090513 1.354576 0.102998 3 6 0 -2.022055 0.706426 -0.701039 4 6 0 -2.024665 -0.699906 -0.703546 5 6 0 -1.096732 -1.354698 0.098647 6 6 0 -0.703907 -0.773694 1.432911 7 1 0 0.289089 1.155512 1.745321 8 1 0 -0.929513 2.428484 0.012416 9 1 0 -2.615777 1.254011 -1.425980 10 1 0 -2.620194 -1.242491 -1.430872 11 1 0 -0.938031 -2.428341 0.002896 12 1 0 0.287231 -1.165461 1.738097 13 6 0 2.361126 -0.002510 0.358986 14 6 0 0.627901 -0.697945 -0.998553 15 6 0 0.628085 0.702836 -0.994195 16 1 0 3.402952 -0.002384 0.011660 17 1 0 0.366077 -1.412388 -1.755495 18 1 0 0.370312 1.420887 -1.749439 19 1 0 2.218600 -0.005605 1.447253 20 8 0 1.696024 -1.165546 -0.201913 21 8 0 1.697832 1.164470 -0.195307 22 1 0 -1.421821 1.138259 2.195527 23 1 0 -1.422453 -1.146088 2.192792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9001509 1.0980695 1.0234424 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3824011250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo transition state PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000091 -0.000068 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543282031504E-02 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018973 -0.000004844 -0.000002102 2 6 0.000184030 0.000084146 0.000053883 3 6 -0.000095534 -0.000189096 -0.000123953 4 6 -0.000116399 0.000207200 -0.000141680 5 6 0.000254503 -0.000062238 0.000039023 6 6 -0.000020508 -0.000001068 0.000006837 7 1 0.000004213 -0.000005471 -0.000005967 8 1 -0.000026552 -0.000004648 0.000023613 9 1 -0.000016075 0.000003658 0.000012627 10 1 -0.000017324 -0.000003180 0.000013297 11 1 -0.000021095 -0.000009686 0.000012893 12 1 0.000004577 0.000006594 -0.000004829 13 6 0.000006692 -0.000004600 0.000006340 14 6 -0.000125578 -0.000253695 0.000119592 15 6 -0.000083765 0.000245101 0.000092443 16 1 0.000001298 0.000000014 0.000002306 17 1 -0.000007315 0.000000115 -0.000042966 18 1 0.000015290 -0.000006832 -0.000053455 19 1 -0.000002676 0.000000085 -0.000001813 20 8 0.000045650 0.000002844 -0.000001567 21 8 0.000021648 -0.000003616 -0.000012796 22 1 0.000007008 0.000003960 0.000004835 23 1 0.000006884 -0.000004741 0.000003439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254503 RMS 0.000079208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213203 RMS 0.000029965 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07060 0.00189 0.00367 0.00474 0.00529 Eigenvalues --- 0.00838 0.00872 0.01101 0.01308 0.01501 Eigenvalues --- 0.01633 0.01867 0.01942 0.01953 0.02379 Eigenvalues --- 0.02639 0.02757 0.02889 0.03075 0.03354 Eigenvalues --- 0.03850 0.05166 0.05175 0.05283 0.05683 Eigenvalues --- 0.06191 0.06365 0.06694 0.06954 0.07487 Eigenvalues --- 0.07595 0.08540 0.08934 0.09157 0.10200 Eigenvalues --- 0.10247 0.10452 0.11435 0.13780 0.20093 Eigenvalues --- 0.22223 0.23295 0.23831 0.23970 0.24454 Eigenvalues --- 0.25049 0.25092 0.25144 0.25701 0.26531 Eigenvalues --- 0.26943 0.27612 0.28314 0.30815 0.31881 Eigenvalues --- 0.32820 0.34636 0.35968 0.37206 0.42124 Eigenvalues --- 0.52821 0.53891 0.61154 Eigenvectors required to have negative eigenvalues: R15 R7 D78 D76 D80 1 0.51270 0.46182 -0.20803 -0.20643 0.18531 D74 D84 D89 A52 R16 1 0.18119 0.17434 -0.15483 0.15255 0.13733 RFO step: Lambda0=5.242304311D-07 Lambda=-5.92349969D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038420 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84891 0.00000 0.00000 -0.00011 -0.00011 2.84880 R2 2.91203 0.00001 0.00000 -0.00002 -0.00002 2.91201 R3 2.09485 0.00000 0.00000 0.00005 0.00005 2.09490 R4 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R5 2.62824 0.00018 0.00000 -0.00002 -0.00002 2.62823 R6 2.05920 0.00000 0.00000 -0.00010 -0.00010 2.05910 R7 4.04515 -0.00006 0.00000 0.00278 0.00278 4.04793 R8 4.45988 -0.00001 0.00000 0.00142 0.00142 4.46130 R9 2.65759 -0.00009 0.00000 0.00003 0.00003 2.65762 R10 2.05094 0.00000 0.00000 0.00002 0.00002 2.05095 R11 2.62755 0.00021 0.00000 0.00015 0.00015 2.62770 R12 2.05108 0.00000 0.00000 -0.00002 -0.00002 2.05106 R13 2.84850 0.00000 0.00000 -0.00004 -0.00004 2.84846 R14 2.05890 0.00001 0.00000 0.00000 0.00000 2.05891 R15 4.05721 -0.00009 0.00000 -0.00030 -0.00030 4.05691 R16 4.46431 -0.00002 0.00000 -0.00038 -0.00038 4.46393 R17 2.09494 0.00000 0.00000 0.00002 0.00002 2.09496 R18 2.09785 0.00000 0.00000 0.00000 0.00000 2.09785 R19 4.55456 0.00001 0.00000 0.00278 0.00277 4.55734 R20 2.07529 0.00000 0.00000 -0.00001 -0.00001 2.07528 R21 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R22 2.74474 0.00002 0.00000 -0.00002 -0.00002 2.74472 R23 2.74436 0.00003 0.00000 0.00007 0.00007 2.74444 R24 2.64710 0.00018 0.00000 0.00011 0.00011 2.64722 R25 2.02822 0.00004 0.00000 0.00009 0.00009 2.02830 R26 2.66858 0.00003 0.00000 0.00005 0.00005 2.66863 R27 2.02865 0.00003 0.00000 0.00000 0.00000 2.02865 R28 2.66959 0.00001 0.00000 -0.00019 -0.00019 2.66940 A1 1.96867 0.00002 0.00000 0.00015 0.00015 1.96882 A2 1.91836 -0.00001 0.00000 -0.00010 -0.00010 1.91827 A3 1.88361 0.00000 0.00000 0.00006 0.00006 1.88367 A4 1.93031 0.00000 0.00000 -0.00010 -0.00010 1.93021 A5 1.91221 -0.00001 0.00000 0.00003 0.00003 1.91225 A6 1.84605 0.00000 0.00000 -0.00006 -0.00006 1.84598 A7 2.09693 -0.00001 0.00000 0.00029 0.00029 2.09721 A8 2.00354 0.00000 0.00000 0.00002 0.00002 2.00355 A9 1.69893 -0.00001 0.00000 -0.00075 -0.00075 1.69818 A10 2.14781 0.00000 0.00000 -0.00084 -0.00084 2.14697 A11 2.10619 0.00000 0.00000 0.00002 0.00002 2.10621 A12 1.67050 0.00001 0.00000 -0.00055 -0.00055 1.66995 A13 1.54471 0.00000 0.00000 -0.00064 -0.00064 1.54406 A14 1.71008 0.00001 0.00000 0.00054 0.00054 1.71061 A15 2.05816 0.00000 0.00000 0.00016 0.00016 2.05831 A16 2.11464 0.00000 0.00000 -0.00006 -0.00006 2.11459 A17 2.09709 0.00000 0.00000 -0.00002 -0.00002 2.09707 A18 2.05856 -0.00001 0.00000 0.00006 0.00005 2.05862 A19 2.09684 0.00000 0.00000 0.00004 0.00004 2.09687 A20 2.11456 0.00000 0.00000 -0.00003 -0.00003 2.11453 A21 2.09796 -0.00001 0.00000 0.00003 0.00003 2.09799 A22 2.10664 0.00001 0.00000 -0.00010 -0.00010 2.10654 A23 1.66814 0.00001 0.00000 0.00011 0.00011 1.66825 A24 1.54272 0.00000 0.00000 0.00003 0.00003 1.54275 A25 2.00387 0.00000 0.00000 0.00000 0.00000 2.00386 A26 1.69624 0.00000 0.00000 -0.00005 -0.00005 1.69618 A27 2.14453 0.00001 0.00000 0.00002 0.00002 2.14455 A28 1.71077 0.00000 0.00000 0.00011 0.00011 1.71088 A29 1.38652 0.00000 0.00000 0.00009 0.00009 1.38661 A30 1.96877 0.00001 0.00000 0.00010 0.00010 1.96887 A31 1.93029 0.00000 0.00000 -0.00010 -0.00010 1.93018 A32 1.91219 -0.00001 0.00000 0.00005 0.00005 1.91224 A33 1.91820 -0.00001 0.00000 -0.00002 -0.00002 1.91818 A34 1.88380 0.00000 0.00000 0.00000 0.00000 1.88380 A35 1.84596 0.00000 0.00000 -0.00003 -0.00003 1.84593 A36 2.02281 0.00000 0.00000 0.00002 0.00002 2.02283 A37 1.88848 -0.00001 0.00000 0.00002 0.00002 1.88851 A38 1.88860 -0.00001 0.00000 0.00000 0.00000 1.88860 A39 1.89777 -0.00001 0.00000 0.00001 0.00001 1.89778 A40 1.89800 0.00000 0.00000 -0.00005 -0.00005 1.89796 A41 1.86179 0.00003 0.00000 -0.00001 -0.00001 1.86179 A42 1.88012 -0.00001 0.00000 0.00014 0.00014 1.88025 A43 1.79056 0.00002 0.00000 0.00048 0.00048 1.79104 A44 2.30216 -0.00003 0.00000 -0.00025 -0.00025 2.30191 A45 1.90633 -0.00002 0.00000 -0.00009 -0.00009 1.90624 A46 1.94116 0.00003 0.00000 0.00009 0.00009 1.94125 A47 1.88174 -0.00001 0.00000 -0.00021 -0.00021 1.88153 A48 1.79118 0.00002 0.00000 0.00020 0.00020 1.79139 A49 2.30051 -0.00001 0.00000 -0.00003 -0.00003 2.30047 A50 1.90565 -0.00002 0.00000 0.00008 0.00008 1.90573 A51 1.94025 0.00002 0.00000 0.00034 0.00034 1.94059 A52 1.46545 -0.00003 0.00000 0.00045 0.00045 1.46590 A53 1.87451 0.00000 0.00000 0.00000 0.00000 1.87451 A54 1.87456 0.00001 0.00000 -0.00002 -0.00002 1.87454 D1 0.58973 0.00000 0.00000 -0.00128 -0.00128 0.58845 D2 -2.95929 -0.00001 0.00000 -0.00046 -0.00046 -2.95975 D3 -1.17313 0.00000 0.00000 -0.00023 -0.00023 -1.17335 D4 -1.33013 0.00000 0.00000 0.00013 0.00013 -1.33000 D5 2.75269 0.00000 0.00000 -0.00137 -0.00137 2.75132 D6 -0.79633 -0.00001 0.00000 -0.00055 -0.00055 -0.79688 D7 0.98983 0.00000 0.00000 -0.00032 -0.00032 0.98951 D8 0.83283 0.00000 0.00000 0.00004 0.00004 0.83287 D9 -1.52517 0.00000 0.00000 -0.00146 -0.00146 -1.52663 D10 1.20900 -0.00001 0.00000 -0.00064 -0.00064 1.20836 D11 2.99516 -0.00001 0.00000 -0.00041 -0.00041 2.99475 D12 2.83816 0.00000 0.00000 -0.00005 -0.00005 2.83811 D13 -0.00237 0.00000 0.00000 0.00070 0.00070 -0.00167 D14 2.15383 0.00000 0.00000 0.00066 0.00066 2.15449 D15 -2.10121 0.00000 0.00000 0.00060 0.00060 -2.10061 D16 -2.15873 0.00000 0.00000 0.00079 0.00079 -2.15794 D17 -0.00253 0.00000 0.00000 0.00075 0.00075 -0.00178 D18 2.02561 0.00000 0.00000 0.00069 0.00069 2.02630 D19 2.09618 0.00001 0.00000 0.00090 0.00090 2.09709 D20 -2.03080 0.00000 0.00000 0.00086 0.00086 -2.02993 D21 -0.00266 0.00000 0.00000 0.00080 0.00080 -0.00186 D22 -0.61816 0.00001 0.00000 0.00105 0.00105 -0.61711 D23 2.69766 -0.00001 0.00000 0.00053 0.00053 2.69819 D24 2.95495 0.00002 0.00000 0.00018 0.00018 2.95513 D25 -0.01242 0.00000 0.00000 -0.00034 -0.00034 -0.01276 D26 1.16073 0.00000 0.00000 -0.00011 -0.00011 1.16062 D27 -1.80663 -0.00001 0.00000 -0.00063 -0.00063 -1.80726 D28 1.61617 0.00001 0.00000 -0.00033 -0.00033 1.61584 D29 -1.35119 -0.00001 0.00000 -0.00085 -0.00085 -1.35204 D30 1.10289 -0.00001 0.00000 -0.00009 -0.00009 1.10280 D31 -0.90768 0.00001 0.00000 -0.00019 -0.00019 -0.90787 D32 -1.01682 0.00000 0.00000 -0.00012 -0.00012 -1.01694 D33 -3.02739 0.00001 0.00000 -0.00022 -0.00022 -3.02761 D34 3.13489 -0.00001 0.00000 -0.00013 -0.00013 3.13476 D35 1.12432 0.00001 0.00000 -0.00022 -0.00022 1.12409 D36 0.00093 0.00000 0.00000 -0.00021 -0.00021 0.00072 D37 -2.96871 -0.00002 0.00000 -0.00059 -0.00059 -2.96929 D38 2.97011 0.00001 0.00000 0.00030 0.00030 2.97041 D39 0.00048 0.00000 0.00000 -0.00007 -0.00007 0.00040 D40 0.61565 -0.00001 0.00000 -0.00039 -0.00039 0.61527 D41 -2.95251 -0.00002 0.00000 -0.00058 -0.00058 -2.95308 D42 -1.15885 -0.00001 0.00000 -0.00040 -0.00040 -1.15925 D43 -1.61365 -0.00002 0.00000 -0.00044 -0.00044 -1.61409 D44 -2.69973 0.00001 0.00000 0.00000 0.00000 -2.69973 D45 0.01529 0.00000 0.00000 -0.00019 -0.00019 0.01510 D46 1.80895 0.00001 0.00000 -0.00001 -0.00001 1.80894 D47 1.35415 0.00000 0.00000 -0.00005 -0.00005 1.35410 D48 -0.58561 0.00000 0.00000 0.00008 0.00008 -0.58553 D49 -2.74849 0.00000 0.00000 0.00016 0.00016 -2.74833 D50 1.52945 0.00000 0.00000 0.00021 0.00021 1.52966 D51 2.95872 0.00001 0.00000 0.00028 0.00028 2.95900 D52 0.79584 0.00001 0.00000 0.00036 0.00036 0.79620 D53 -1.20940 0.00001 0.00000 0.00041 0.00041 -1.20900 D54 1.17304 0.00001 0.00000 0.00019 0.00019 1.17323 D55 -0.98984 0.00001 0.00000 0.00027 0.00027 -0.98957 D56 -2.99508 0.00001 0.00000 0.00031 0.00031 -2.99477 D57 1.32946 0.00000 0.00000 0.00016 0.00016 1.32962 D58 -0.83342 0.00000 0.00000 0.00024 0.00024 -0.83318 D59 -2.83867 0.00000 0.00000 0.00029 0.00029 -2.83838 D60 1.01695 0.00000 0.00000 -0.00014 -0.00014 1.01682 D61 3.02735 -0.00002 0.00000 0.00004 0.00004 3.02739 D62 -1.10280 0.00001 0.00000 -0.00018 -0.00018 -1.10298 D63 0.90760 -0.00001 0.00000 0.00000 0.00000 0.90760 D64 -3.13469 0.00001 0.00000 -0.00019 -0.00019 -3.13487 D65 -1.12429 -0.00001 0.00000 -0.00001 -0.00001 -1.12430 D66 0.73382 0.00001 0.00000 0.00046 0.00046 0.73427 D67 -2.08479 -0.00001 0.00000 -0.00067 -0.00067 -2.08546 D68 1.98780 0.00000 0.00000 -0.00072 -0.00072 1.98709 D69 -0.05632 -0.00001 0.00000 -0.00066 -0.00066 -0.05698 D70 2.08534 0.00001 0.00000 0.00054 0.00054 2.08588 D71 -1.98702 0.00000 0.00000 0.00053 0.00053 -1.98649 D72 0.05695 0.00001 0.00000 0.00052 0.00052 0.05747 D73 -0.00014 0.00000 0.00000 0.00017 0.00017 0.00003 D74 -1.81014 -0.00001 0.00000 0.00123 0.00123 -1.80891 D75 1.93351 0.00001 0.00000 0.00034 0.00034 1.93385 D76 1.80431 0.00001 0.00000 0.00005 0.00005 1.80436 D77 -0.00569 0.00000 0.00000 0.00111 0.00111 -0.00458 D78 -2.54522 0.00002 0.00000 0.00022 0.00022 -2.54500 D79 -1.93259 -0.00002 0.00000 -0.00042 -0.00042 -1.93301 D80 2.54059 -0.00002 0.00000 0.00065 0.00065 2.54124 D81 0.00106 -0.00001 0.00000 -0.00024 -0.00024 0.00081 D82 -1.95635 0.00001 0.00000 0.00022 0.00022 -1.95613 D83 0.03496 0.00001 0.00000 0.00057 0.00057 0.03552 D84 2.71234 -0.00003 0.00000 0.00009 0.00009 2.71243 D85 2.29367 0.00000 0.00000 -0.00097 -0.00097 2.29270 D86 -1.45880 -0.00002 0.00000 -0.00014 -0.00014 -1.45893 D87 1.95653 -0.00001 0.00000 -0.00029 -0.00029 1.95624 D88 -0.03664 0.00000 0.00000 -0.00018 -0.00018 -0.03682 D89 -2.70847 0.00002 0.00000 -0.00075 -0.00075 -2.70923 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002340 0.001800 NO RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-3.405798D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692791 0.760156 1.442846 2 6 0 -1.087618 1.356133 0.115614 3 6 0 -2.023839 0.714108 -0.687886 4 6 0 -2.028832 -0.692194 -0.698689 5 6 0 -1.098148 -1.353363 0.095182 6 6 0 -0.697545 -0.780760 1.430744 7 1 0 0.301003 1.144613 1.748617 8 1 0 -0.925464 2.430274 0.030668 9 1 0 -2.620333 1.266942 -1.406555 10 1 0 -2.629006 -1.229509 -1.426096 11 1 0 -0.942215 -2.426780 -0.007413 12 1 0 0.294420 -1.176069 1.728639 13 6 0 2.363790 -0.009290 0.345860 14 6 0 0.622303 -0.693879 -1.006628 15 6 0 0.625403 0.706912 -0.994588 16 1 0 3.403969 -0.009193 -0.006347 17 1 0 0.355182 -1.403447 -1.766365 18 1 0 0.364521 1.429598 -1.744324 19 1 0 2.226342 -0.018132 1.434752 20 8 0 1.693821 -1.167913 -0.218344 21 8 0 1.700122 1.162042 -0.198824 22 1 0 -1.407259 1.128088 2.208708 23 1 0 -1.412896 -1.156272 2.192102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507522 0.000000 3 C 2.512733 1.390797 0.000000 4 C 2.912130 2.396793 1.406353 0.000000 5 C 2.539188 2.709593 2.396776 1.390520 0.000000 6 C 1.540971 2.539298 2.912435 2.512897 1.507342 7 H 1.108571 2.153998 3.395110 3.845946 3.306260 8 H 2.199471 1.089627 2.160549 3.391045 3.788124 9 H 3.477260 2.161983 1.085318 2.165447 3.382049 10 H 3.992308 3.382054 2.165371 1.085374 2.161747 11 H 3.510275 3.787705 3.390890 2.160414 1.089526 12 H 2.192083 3.305136 3.845346 3.394636 2.153801 13 C 3.337382 3.718819 4.565438 4.566462 3.722149 14 C 3.137454 2.895826 3.014315 2.668960 2.146825 15 C 2.771562 2.142073 2.666946 3.014966 2.898786 16 H 4.413106 4.696099 5.518040 5.519163 4.699592 17 H 4.009796 3.638516 3.362573 2.707275 2.362210 18 H 3.424049 2.360820 2.707813 3.365040 3.642534 19 H 3.021116 3.822442 4.806850 4.807540 3.824856 20 O 3.488971 3.770774 4.193265 3.783541 2.815632 21 O 2.929612 2.812123 3.782553 4.194419 3.774124 22 H 1.110127 2.129605 2.990285 3.486077 3.274162 23 H 2.180053 3.275636 3.487966 2.991892 2.129550 6 7 8 9 10 6 C 0.000000 7 H 2.192078 0.000000 8 H 3.510398 2.471536 0.000000 9 H 3.992550 4.301660 2.508293 0.000000 10 H 3.477563 4.929524 4.291646 2.496542 0.000000 11 H 2.199441 4.169423 4.857232 4.291534 2.508263 12 H 1.108605 2.320777 4.168564 4.928846 4.301351 13 C 3.338250 2.748511 4.107312 5.435183 5.436615 14 C 2.773144 3.327861 3.637567 3.810439 3.321726 15 C 3.137769 2.796782 2.535018 3.319360 3.811444 16 H 4.413951 3.746941 4.969543 6.315165 6.316775 17 H 3.423080 4.341733 4.423437 4.014240 3.008557 18 H 4.011822 3.505123 2.411640 3.008305 4.016631 19 H 3.021711 2.270995 4.230842 5.763219 5.764225 20 O 2.930531 3.340158 4.457534 5.094338 4.488796 21 O 3.489810 2.397991 2.924855 4.487309 5.095788 22 H 2.180051 1.769214 2.582958 3.815882 4.501414 23 H 1.110136 2.903137 4.215767 4.503354 3.817806 11 12 13 14 15 11 H 0.000000 12 H 2.471320 0.000000 13 C 4.110807 2.748771 0.000000 14 C 2.539508 2.796730 2.308823 0.000000 15 C 3.640326 3.327331 2.309056 1.400846 0.000000 16 H 4.973334 3.747142 1.098190 3.034307 3.034774 17 H 2.413372 3.502919 3.231049 1.073332 2.263245 18 H 4.426746 4.342336 3.230534 2.262698 1.073517 19 H 4.233342 2.271456 1.097567 2.998318 2.998397 20 O 2.928810 2.397735 1.452444 1.412179 2.293260 21 O 4.460743 3.340340 1.452293 2.293182 1.412588 22 H 4.214801 2.904361 4.357137 4.216286 3.817095 23 H 2.583330 1.769213 4.357469 3.819386 4.216765 16 17 18 19 20 16 H 0.000000 17 H 3.786385 0.000000 18 H 3.785357 2.833147 0.000000 19 H 1.861088 3.958218 3.958386 0.000000 20 O 2.076579 2.060049 3.292828 2.082859 0.000000 21 O 2.076520 3.293598 2.060094 2.082855 2.330045 22 H 5.417360 5.031508 4.342415 3.887915 4.558388 23 H 5.417670 4.342425 5.034022 3.887544 3.932184 21 22 23 21 O 0.000000 22 H 3.931053 0.000000 23 H 4.558726 2.284427 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702451 0.767933 1.435670 2 6 0 -1.091722 1.354765 0.102734 3 6 0 -2.022470 0.705745 -0.701503 4 6 0 -2.024466 -0.700606 -0.703528 5 6 0 -1.096479 -1.354822 0.099209 6 6 0 -0.703920 -0.773035 1.433189 7 1 0 0.288958 1.156403 1.744101 8 1 0 -0.931382 2.428695 0.011896 9 1 0 -2.616431 1.252808 -1.426656 10 1 0 -2.619781 -1.243729 -1.430614 11 1 0 -0.937778 -2.428527 0.004134 12 1 0 0.287331 -1.164367 1.738616 13 6 0 2.361311 -0.001859 0.359150 14 6 0 0.628209 -0.698583 -0.997905 15 6 0 0.628317 0.702259 -0.994618 16 1 0 3.403278 -0.001754 0.012267 17 1 0 0.366467 -1.413451 -1.754540 18 1 0 0.369767 1.419690 -1.750185 19 1 0 2.218307 -0.004189 1.447359 20 8 0 1.696665 -1.165406 -0.201206 21 8 0 1.697992 1.164634 -0.196238 22 1 0 -1.421600 1.139124 2.195555 23 1 0 -1.422372 -1.145302 2.193219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000424 1.0978084 1.0231923 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3653681954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo transition state PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000264 0.000023 -0.000103 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543289866772E-02 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000764 -0.000002063 -0.000003046 2 6 -0.000017063 0.000007747 0.000009834 3 6 0.000008255 -0.000026308 -0.000004179 4 6 -0.000009733 0.000039264 -0.000023884 5 6 0.000042570 -0.000006154 -0.000006946 6 6 -0.000000873 0.000001155 0.000005481 7 1 0.000001033 -0.000002044 -0.000001154 8 1 -0.000001093 -0.000000600 0.000002328 9 1 -0.000001492 -0.000000042 0.000001417 10 1 -0.000002573 -0.000000019 0.000002842 11 1 -0.000008788 -0.000005894 0.000005941 12 1 0.000001265 0.000002412 -0.000001632 13 6 -0.000000169 -0.000004048 0.000002448 14 6 -0.000025273 -0.000021249 0.000024598 15 6 0.000012712 0.000018994 -0.000011383 16 1 -0.000000250 -0.000000038 -0.000000450 17 1 -0.000006931 0.000000714 -0.000006702 18 1 0.000000139 -0.000000061 0.000001590 19 1 0.000000313 0.000000146 0.000000124 20 8 0.000011987 -0.000002000 0.000006718 21 8 -0.000007009 -0.000000106 -0.000005591 22 1 0.000001301 0.000002088 0.000000574 23 1 0.000002437 -0.000001895 0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042570 RMS 0.000010983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026660 RMS 0.000003908 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06852 0.00136 0.00305 0.00456 0.00555 Eigenvalues --- 0.00755 0.00865 0.01091 0.01326 0.01477 Eigenvalues --- 0.01707 0.01864 0.01942 0.01952 0.02369 Eigenvalues --- 0.02639 0.02758 0.02924 0.03090 0.03333 Eigenvalues --- 0.03851 0.05158 0.05176 0.05282 0.05683 Eigenvalues --- 0.06190 0.06365 0.06693 0.06951 0.07484 Eigenvalues --- 0.07535 0.08540 0.08933 0.09153 0.10199 Eigenvalues --- 0.10248 0.10452 0.11435 0.13780 0.20091 Eigenvalues --- 0.22210 0.23293 0.23831 0.23971 0.24445 Eigenvalues --- 0.25049 0.25092 0.25144 0.25700 0.26532 Eigenvalues --- 0.26943 0.27612 0.28314 0.30816 0.31876 Eigenvalues --- 0.32820 0.34636 0.35898 0.37196 0.42121 Eigenvalues --- 0.52821 0.53885 0.61004 Eigenvectors required to have negative eigenvalues: R15 R7 D76 D78 D80 1 0.52076 0.45072 -0.21302 -0.21152 0.18196 D74 D84 A52 D89 R16 1 0.17907 0.17421 0.15438 -0.15154 0.13789 RFO step: Lambda0=3.406494940D-09 Lambda=-1.50529443D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045554 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84880 0.00000 0.00000 -0.00011 -0.00011 2.84870 R2 2.91201 0.00000 0.00000 -0.00001 -0.00001 2.91200 R3 2.09490 0.00000 0.00000 0.00004 0.00004 2.09493 R4 2.09784 0.00000 0.00000 0.00000 0.00000 2.09783 R5 2.62823 0.00000 0.00000 -0.00014 -0.00014 2.62809 R6 2.05910 0.00000 0.00000 -0.00005 -0.00005 2.05904 R7 4.04793 0.00000 0.00000 0.00300 0.00300 4.05093 R8 4.46130 0.00000 0.00000 0.00090 0.00090 4.46220 R9 2.65762 -0.00002 0.00000 -0.00008 -0.00008 2.65754 R10 2.05095 0.00000 0.00000 0.00004 0.00004 2.05099 R11 2.62770 0.00003 0.00000 0.00018 0.00018 2.62788 R12 2.05106 0.00000 0.00000 -0.00003 -0.00003 2.05103 R13 2.84846 0.00000 0.00000 0.00010 0.00010 2.84856 R14 2.05891 0.00000 0.00000 0.00006 0.00006 2.05896 R15 4.05691 -0.00002 0.00000 -0.00275 -0.00275 4.05417 R16 4.46393 -0.00001 0.00000 -0.00082 -0.00082 4.46311 R17 2.09496 0.00000 0.00000 -0.00001 -0.00001 2.09495 R18 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09785 R19 4.55734 0.00000 0.00000 0.00170 0.00170 4.55904 R20 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R21 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R22 2.74472 0.00000 0.00000 -0.00008 -0.00008 2.74464 R23 2.74444 0.00001 0.00000 0.00010 0.00010 2.74454 R24 2.64722 0.00001 0.00000 0.00005 0.00005 2.64727 R25 2.02830 0.00001 0.00000 0.00011 0.00011 2.02842 R26 2.66863 0.00001 0.00000 0.00023 0.00023 2.66886 R27 2.02865 0.00000 0.00000 -0.00009 -0.00009 2.02856 R28 2.66940 -0.00001 0.00000 -0.00025 -0.00025 2.66915 A1 1.96882 0.00000 0.00000 0.00005 0.00005 1.96887 A2 1.91827 0.00000 0.00000 -0.00007 -0.00007 1.91819 A3 1.88367 0.00000 0.00000 0.00008 0.00008 1.88375 A4 1.93021 0.00000 0.00000 -0.00005 -0.00005 1.93016 A5 1.91225 0.00000 0.00000 0.00005 0.00005 1.91229 A6 1.84598 0.00000 0.00000 -0.00005 -0.00005 1.84594 A7 2.09721 0.00000 0.00000 0.00032 0.00032 2.09754 A8 2.00355 0.00000 0.00000 0.00005 0.00005 2.00361 A9 1.69818 0.00000 0.00000 -0.00075 -0.00075 1.69742 A10 2.14697 0.00000 0.00000 -0.00087 -0.00087 2.14610 A11 2.10621 0.00000 0.00000 0.00007 0.00007 2.10629 A12 1.66995 0.00000 0.00000 -0.00068 -0.00068 1.66927 A13 1.54406 0.00000 0.00000 -0.00061 -0.00061 1.54345 A14 1.71061 0.00000 0.00000 0.00036 0.00036 1.71097 A15 2.05831 0.00000 0.00000 0.00014 0.00014 2.05846 A16 2.11459 0.00000 0.00000 -0.00006 -0.00006 2.11453 A17 2.09707 0.00000 0.00000 -0.00004 -0.00004 2.09703 A18 2.05862 0.00000 0.00000 -0.00006 -0.00006 2.05856 A19 2.09687 0.00000 0.00000 0.00008 0.00008 2.09695 A20 2.11453 0.00000 0.00000 -0.00001 -0.00001 2.11452 A21 2.09799 0.00000 0.00000 -0.00020 -0.00020 2.09779 A22 2.10654 0.00000 0.00000 -0.00012 -0.00012 2.10642 A23 1.66825 0.00000 0.00000 0.00040 0.00040 1.66865 A24 1.54275 0.00000 0.00000 0.00028 0.00028 1.54303 A25 2.00386 0.00000 0.00000 -0.00012 -0.00012 2.00374 A26 1.69618 0.00000 0.00000 0.00059 0.00059 1.69678 A27 2.14455 0.00000 0.00000 0.00073 0.00073 2.14528 A28 1.71088 0.00000 0.00000 0.00008 0.00008 1.71096 A29 1.38661 0.00000 0.00000 0.00000 0.00000 1.38661 A30 1.96887 0.00000 0.00000 0.00001 0.00001 1.96888 A31 1.93018 0.00000 0.00000 -0.00004 -0.00004 1.93014 A32 1.91224 0.00000 0.00000 0.00004 0.00004 1.91228 A33 1.91818 0.00000 0.00000 0.00001 0.00001 1.91819 A34 1.88380 0.00000 0.00000 -0.00004 -0.00004 1.88376 A35 1.84593 0.00000 0.00000 0.00001 0.00001 1.84594 A36 2.02283 0.00000 0.00000 0.00001 0.00001 2.02284 A37 1.88851 0.00000 0.00000 0.00002 0.00002 1.88853 A38 1.88860 0.00000 0.00000 -0.00004 -0.00004 1.88856 A39 1.89778 0.00000 0.00000 0.00006 0.00006 1.89784 A40 1.89796 0.00000 0.00000 -0.00005 -0.00005 1.89791 A41 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A42 1.88025 0.00000 0.00000 0.00041 0.00041 1.88066 A43 1.79104 0.00000 0.00000 0.00016 0.00016 1.79120 A44 2.30191 -0.00001 0.00000 -0.00045 -0.00045 2.30146 A45 1.90624 0.00000 0.00000 -0.00017 -0.00017 1.90606 A46 1.94125 0.00001 0.00000 -0.00020 -0.00020 1.94105 A47 1.88153 0.00000 0.00000 -0.00041 -0.00041 1.88112 A48 1.79139 0.00000 0.00000 -0.00005 -0.00005 1.79134 A49 2.30047 0.00000 0.00000 0.00035 0.00035 2.30082 A50 1.90573 0.00000 0.00000 0.00016 0.00016 1.90590 A51 1.94059 0.00000 0.00000 0.00032 0.00032 1.94091 A52 1.46590 0.00000 0.00000 0.00093 0.00093 1.46683 A53 1.87451 0.00000 0.00000 0.00002 0.00002 1.87452 A54 1.87454 0.00000 0.00000 -0.00002 -0.00002 1.87452 D1 0.58845 0.00000 0.00000 -0.00129 -0.00129 0.58716 D2 -2.95975 0.00000 0.00000 -0.00014 -0.00014 -2.95989 D3 -1.17335 0.00000 0.00000 -0.00010 -0.00010 -1.17346 D4 -1.33000 0.00000 0.00000 0.00006 0.00006 -1.32994 D5 2.75132 0.00000 0.00000 -0.00139 -0.00139 2.74993 D6 -0.79688 0.00000 0.00000 -0.00023 -0.00023 -0.79711 D7 0.98951 0.00000 0.00000 -0.00020 -0.00020 0.98932 D8 0.83287 0.00000 0.00000 -0.00003 -0.00003 0.83284 D9 -1.52663 0.00000 0.00000 -0.00144 -0.00144 -1.52807 D10 1.20836 0.00000 0.00000 -0.00028 -0.00028 1.20807 D11 2.99475 0.00000 0.00000 -0.00025 -0.00025 2.99451 D12 2.83811 0.00000 0.00000 -0.00009 -0.00009 2.83802 D13 -0.00167 0.00000 0.00000 0.00124 0.00124 -0.00043 D14 2.15449 0.00000 0.00000 0.00123 0.00123 2.15573 D15 -2.10061 0.00000 0.00000 0.00125 0.00125 -2.09937 D16 -2.15794 0.00000 0.00000 0.00134 0.00134 -2.15660 D17 -0.00178 0.00000 0.00000 0.00134 0.00134 -0.00044 D18 2.02630 0.00000 0.00000 0.00135 0.00135 2.02765 D19 2.09709 0.00000 0.00000 0.00140 0.00140 2.09849 D20 -2.02993 0.00000 0.00000 0.00140 0.00140 -2.02853 D21 -0.00186 0.00000 0.00000 0.00141 0.00141 -0.00045 D22 -0.61711 0.00000 0.00000 0.00085 0.00085 -0.61626 D23 2.69819 0.00000 0.00000 0.00056 0.00056 2.69876 D24 2.95513 0.00000 0.00000 -0.00037 -0.00037 2.95475 D25 -0.01276 0.00000 0.00000 -0.00066 -0.00066 -0.01342 D26 1.16062 0.00000 0.00000 -0.00039 -0.00039 1.16024 D27 -1.80726 0.00000 0.00000 -0.00067 -0.00067 -1.80793 D28 1.61584 0.00000 0.00000 -0.00053 -0.00053 1.61532 D29 -1.35204 0.00000 0.00000 -0.00081 -0.00081 -1.35285 D30 1.10280 0.00000 0.00000 0.00006 0.00006 1.10286 D31 -0.90787 0.00000 0.00000 0.00006 0.00006 -0.90781 D32 -1.01694 0.00000 0.00000 0.00002 0.00002 -1.01692 D33 -3.02761 0.00000 0.00000 0.00002 0.00002 -3.02759 D34 3.13476 0.00000 0.00000 0.00002 0.00002 3.13479 D35 1.12409 0.00000 0.00000 0.00002 0.00002 1.12412 D36 0.00072 0.00000 0.00000 -0.00042 -0.00042 0.00030 D37 -2.96929 0.00000 0.00000 -0.00049 -0.00049 -2.96978 D38 2.97041 0.00000 0.00000 -0.00014 -0.00014 2.97027 D39 0.00040 0.00000 0.00000 -0.00021 -0.00021 0.00019 D40 0.61527 0.00000 0.00000 0.00037 0.00037 0.61563 D41 -2.95308 0.00000 0.00000 -0.00085 -0.00085 -2.95393 D42 -1.15925 0.00000 0.00000 -0.00053 -0.00053 -1.15978 D43 -1.61409 0.00000 0.00000 -0.00065 -0.00065 -1.61474 D44 -2.69973 0.00000 0.00000 0.00045 0.00045 -2.69928 D45 0.01510 0.00000 0.00000 -0.00077 -0.00077 0.01433 D46 1.80894 0.00000 0.00000 -0.00045 -0.00045 1.80848 D47 1.35410 0.00000 0.00000 -0.00057 -0.00057 1.35353 D48 -0.58553 0.00000 0.00000 -0.00083 -0.00083 -0.58636 D49 -2.74833 0.00000 0.00000 -0.00080 -0.00080 -2.74913 D50 1.52966 0.00000 0.00000 -0.00080 -0.00080 1.52886 D51 2.95900 0.00001 0.00000 0.00032 0.00032 2.95932 D52 0.79620 0.00000 0.00000 0.00035 0.00035 0.79655 D53 -1.20900 0.00000 0.00000 0.00035 0.00035 -1.20864 D54 1.17323 0.00000 0.00000 -0.00004 -0.00004 1.17319 D55 -0.98957 0.00000 0.00000 -0.00001 -0.00001 -0.98958 D56 -2.99477 0.00000 0.00000 -0.00001 -0.00001 -2.99478 D57 1.32962 0.00000 0.00000 0.00003 0.00003 1.32965 D58 -0.83318 0.00000 0.00000 0.00006 0.00006 -0.83312 D59 -2.83838 0.00000 0.00000 0.00006 0.00006 -2.83832 D60 1.01682 0.00000 0.00000 0.00005 0.00005 1.01686 D61 3.02739 0.00000 0.00000 0.00009 0.00009 3.02748 D62 -1.10298 0.00000 0.00000 0.00005 0.00005 -1.10292 D63 0.90760 0.00000 0.00000 0.00009 0.00009 0.90769 D64 -3.13487 0.00000 0.00000 0.00003 0.00003 -3.13485 D65 -1.12430 0.00000 0.00000 0.00007 0.00007 -1.12423 D66 0.73427 0.00000 0.00000 0.00032 0.00032 0.73459 D67 -2.08546 0.00000 0.00000 -0.00027 -0.00027 -2.08573 D68 1.98709 0.00000 0.00000 -0.00033 -0.00033 1.98675 D69 -0.05698 0.00000 0.00000 -0.00030 -0.00030 -0.05729 D70 2.08588 0.00000 0.00000 0.00002 0.00002 2.08591 D71 -1.98649 0.00000 0.00000 -0.00003 -0.00003 -1.98651 D72 0.05747 0.00000 0.00000 0.00001 0.00001 0.05748 D73 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D74 -1.80891 0.00000 0.00000 0.00158 0.00158 -1.80733 D75 1.93385 0.00000 0.00000 -0.00018 -0.00018 1.93366 D76 1.80436 0.00000 0.00000 0.00141 0.00141 1.80577 D77 -0.00458 0.00000 0.00000 0.00299 0.00299 -0.00158 D78 -2.54500 0.00000 0.00000 0.00123 0.00123 -2.54377 D79 -1.93301 0.00000 0.00000 -0.00030 -0.00030 -1.93331 D80 2.54124 0.00000 0.00000 0.00128 0.00128 2.54252 D81 0.00081 0.00000 0.00000 -0.00049 -0.00049 0.00033 D82 -1.95613 0.00000 0.00000 0.00002 0.00002 -1.95612 D83 0.03552 0.00000 0.00000 0.00049 0.00049 0.03601 D84 2.71243 0.00000 0.00000 -0.00094 -0.00094 2.71149 D85 2.29270 0.00000 0.00000 -0.00151 -0.00151 2.29119 D86 -1.45893 0.00000 0.00000 0.00024 0.00024 -1.45869 D87 1.95624 0.00000 0.00000 -0.00014 -0.00014 1.95611 D88 -0.03682 0.00000 0.00000 0.00029 0.00029 -0.03653 D89 -2.70923 0.00000 0.00000 -0.00111 -0.00111 -2.71034 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002201 0.001800 NO RMS Displacement 0.000456 0.001200 YES Predicted change in Energy=-7.356307D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692794 0.760406 1.442920 2 6 0 -1.088537 1.356554 0.116102 3 6 0 -2.024060 0.714190 -0.687814 4 6 0 -2.028448 -0.692067 -0.698975 5 6 0 -1.097351 -1.353011 0.094766 6 6 0 -0.697488 -0.780503 1.430649 7 1 0 0.301263 1.144825 1.747957 8 1 0 -0.926629 2.430706 0.031207 9 1 0 -2.620747 1.266920 -1.406433 10 1 0 -2.628435 -1.229524 -1.426409 11 1 0 -0.941563 -2.426502 -0.007618 12 1 0 0.294336 -1.175768 1.729047 13 6 0 2.363767 -0.009675 0.345891 14 6 0 0.622001 -0.694262 -1.006369 15 6 0 0.625704 0.706559 -0.994822 16 1 0 3.403979 -0.009765 -0.006216 17 1 0 0.355521 -1.403661 -1.766573 18 1 0 0.364035 1.429339 -1.744126 19 1 0 2.226209 -0.018193 1.434771 20 8 0 1.693709 -1.168287 -0.218120 21 8 0 1.700307 1.161681 -0.199136 22 1 0 -1.406611 1.128267 2.209419 23 1 0 -1.413238 -1.156163 2.191554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507466 0.000000 3 C 2.512854 1.390724 0.000000 4 C 2.912278 2.396796 1.406309 0.000000 5 C 2.539235 2.709664 2.396777 1.390615 0.000000 6 C 1.540965 2.539285 2.912351 2.512881 1.507395 7 H 1.108591 2.153909 3.394930 3.845673 3.305805 8 H 2.199435 1.089598 2.160503 3.391000 3.788100 9 H 3.477409 2.161900 1.085338 2.165397 3.382066 10 H 3.992440 3.382074 2.165367 1.085359 2.161814 11 H 3.510317 3.787931 3.390931 2.160452 1.089557 12 H 2.192045 3.305539 3.845532 3.394787 2.153853 13 C 3.337523 3.719919 4.565694 4.566066 3.721150 14 C 3.137476 2.896848 3.014441 2.668216 2.145372 15 C 2.771989 2.143658 2.667501 3.014664 2.897922 16 H 4.413241 4.697285 5.518360 5.518759 4.698561 17 H 4.010360 3.639856 3.363246 2.707293 2.361776 18 H 3.423685 2.361294 2.707440 3.364027 3.641242 19 H 3.021069 3.823135 4.806926 4.807190 3.824056 20 O 3.489169 3.771925 4.193583 3.783181 2.814612 21 O 2.929897 2.813362 3.782852 4.194023 3.773188 22 H 1.110125 2.129615 2.991097 3.486983 3.274773 23 H 2.180075 3.275161 3.487418 2.991492 2.129566 6 7 8 9 10 6 C 0.000000 7 H 2.192048 0.000000 8 H 3.510386 2.471525 0.000000 9 H 3.992480 4.301537 2.508235 0.000000 10 H 3.477493 4.929225 4.291628 2.496535 0.000000 11 H 2.199431 4.169057 4.857386 4.291585 2.508238 12 H 1.108599 2.320681 4.168941 4.929063 4.301439 13 C 3.337988 2.748196 4.108673 5.435597 5.436098 14 C 2.772643 3.327375 3.638714 3.810734 3.320884 15 C 3.137691 2.796458 2.536761 3.320071 3.811050 16 H 4.413689 3.746604 4.971062 6.315683 6.316231 17 H 3.423359 4.341617 4.424736 4.014956 3.008326 18 H 4.011163 3.504216 2.412541 3.008212 4.015641 19 H 3.021446 2.270707 4.231723 5.763413 5.763787 20 O 2.930297 3.339888 4.458821 5.094786 4.488278 21 O 3.489656 2.397661 2.926478 4.487778 5.095298 22 H 2.180077 1.769196 2.582893 3.816770 4.502363 23 H 1.110132 2.903590 4.215390 4.502768 3.817295 11 12 13 14 15 11 H 0.000000 12 H 2.471394 0.000000 13 C 4.109894 2.748716 0.000000 14 C 2.538285 2.796733 2.308899 0.000000 15 C 3.639638 3.327525 2.308976 1.400873 0.000000 16 H 4.972358 3.747076 1.098189 3.034508 3.034678 17 H 2.412996 3.503575 3.230906 1.073391 2.263101 18 H 4.425783 4.342162 3.230768 2.262855 1.073470 19 H 4.232637 2.271280 1.097568 2.998286 2.998300 20 O 2.927810 2.397866 1.452401 1.412301 2.293239 21 O 4.459956 3.340406 1.452346 2.293227 1.412454 22 H 4.215199 2.903886 4.356994 4.216416 3.817762 23 H 2.583137 1.769210 4.357370 3.818673 4.216635 16 17 18 19 20 16 H 0.000000 17 H 3.786145 0.000000 18 H 3.785843 2.833102 0.000000 19 H 1.861090 3.958232 3.958336 0.000000 20 O 2.076559 2.060062 3.293082 2.082864 0.000000 21 O 2.076536 3.293370 2.060160 2.082865 2.330054 22 H 5.417188 5.032323 4.342389 3.887393 4.558408 23 H 5.417564 4.342410 5.033199 3.887579 3.931894 21 22 23 21 O 0.000000 22 H 3.931309 0.000000 23 H 4.558723 2.284509 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702791 0.769503 1.434911 2 6 0 -1.093281 1.354835 0.101736 3 6 0 -2.023044 0.704145 -0.702165 4 6 0 -2.023781 -0.702163 -0.702973 5 6 0 -1.095062 -1.354827 0.100347 6 6 0 -0.703486 -0.771461 1.433986 7 1 0 0.288710 1.158735 1.742154 8 1 0 -0.933686 2.428749 0.009743 9 1 0 -2.617466 1.250018 -1.427868 10 1 0 -2.618672 -1.246517 -1.429463 11 1 0 -0.936010 -2.428635 0.006679 12 1 0 0.287809 -1.161945 1.740331 13 6 0 2.361286 -0.000708 0.359149 14 6 0 0.628199 -0.699749 -0.996862 15 6 0 0.628264 0.701123 -0.995632 16 1 0 3.403278 -0.000694 0.012346 17 1 0 0.367416 -1.415416 -1.753156 18 1 0 0.368576 1.417685 -1.751568 19 1 0 2.218194 -0.001563 1.447349 20 8 0 1.697078 -1.165176 -0.199698 21 8 0 1.697625 1.164878 -0.197871 22 1 0 -1.421449 1.141147 2.195036 23 1 0 -1.422148 -1.143362 2.193992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999967 1.0978102 1.0231953 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3647527921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo transition state PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000576 -0.000007 -0.000206 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543298914289E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000039 0.000001401 -0.000001900 2 6 -0.000018444 -0.000008378 -0.000002232 3 6 0.000006762 0.000025862 0.000014503 4 6 -0.000004888 -0.000016142 -0.000000259 5 6 0.000011258 0.000004279 -0.000009863 6 6 0.000000529 0.000000973 0.000002479 7 1 -0.000000806 0.000000630 0.000001226 8 1 0.000005264 -0.000003420 -0.000004074 9 1 0.000001023 0.000000011 -0.000001634 10 1 0.000000301 -0.000000152 -0.000000571 11 1 -0.000000908 -0.000002324 0.000000277 12 1 0.000000293 -0.000000243 -0.000001008 13 6 0.000000085 -0.000003420 -0.000002662 14 6 -0.000002325 0.000010418 0.000011486 15 6 0.000004422 -0.000010850 -0.000016095 16 1 -0.000000105 -0.000000012 -0.000000423 17 1 -0.000004496 0.000001857 -0.000001856 18 1 0.000005639 0.000001113 0.000010471 19 1 0.000000585 0.000000043 0.000000113 20 8 0.000006612 -0.000000223 0.000007023 21 8 -0.000009689 -0.000001221 -0.000004599 22 1 -0.000001796 -0.000000479 -0.000001030 23 1 0.000000648 0.000000278 0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025862 RMS 0.000006590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015939 RMS 0.000002541 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06617 0.00113 0.00294 0.00451 0.00551 Eigenvalues --- 0.00759 0.00865 0.01064 0.01316 0.01473 Eigenvalues --- 0.01733 0.01860 0.01942 0.01948 0.02361 Eigenvalues --- 0.02639 0.02757 0.02936 0.03095 0.03312 Eigenvalues --- 0.03850 0.05157 0.05171 0.05267 0.05683 Eigenvalues --- 0.06190 0.06364 0.06693 0.06948 0.07477 Eigenvalues --- 0.07510 0.08540 0.08932 0.09151 0.10199 Eigenvalues --- 0.10251 0.10452 0.11434 0.13780 0.20092 Eigenvalues --- 0.22208 0.23293 0.23831 0.23969 0.24441 Eigenvalues --- 0.25049 0.25092 0.25144 0.25700 0.26533 Eigenvalues --- 0.26942 0.27611 0.28314 0.30817 0.31867 Eigenvalues --- 0.32820 0.34635 0.35892 0.37181 0.42132 Eigenvalues --- 0.52821 0.53873 0.60859 Eigenvectors required to have negative eigenvalues: R15 R7 D76 D78 D80 1 0.52030 0.45058 -0.21353 -0.20931 0.18214 D74 D84 A52 D89 R16 1 0.18207 0.17326 0.15542 -0.15122 0.13691 RFO step: Lambda0=2.563457710D-10 Lambda=-3.02495436D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019566 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84870 0.00000 0.00000 -0.00005 -0.00005 2.84864 R2 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R3 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 R4 2.09783 0.00000 0.00000 0.00000 0.00000 2.09784 R5 2.62809 -0.00002 0.00000 -0.00010 -0.00010 2.62799 R6 2.05904 0.00000 0.00000 -0.00003 -0.00003 2.05901 R7 4.05093 0.00001 0.00000 0.00138 0.00138 4.05230 R8 4.46220 0.00000 0.00000 0.00033 0.00033 4.46253 R9 2.65754 0.00001 0.00000 0.00003 0.00003 2.65757 R10 2.05099 0.00000 0.00000 0.00002 0.00002 2.05101 R11 2.62788 0.00000 0.00000 0.00008 0.00008 2.62796 R12 2.05103 0.00000 0.00000 -0.00002 -0.00002 2.05101 R13 2.84856 0.00000 0.00000 0.00006 0.00006 2.84863 R14 2.05896 0.00000 0.00000 0.00004 0.00004 2.05900 R15 4.05417 0.00000 0.00000 -0.00141 -0.00141 4.05276 R16 4.46311 0.00000 0.00000 -0.00056 -0.00056 4.46255 R17 2.09495 0.00000 0.00000 -0.00001 -0.00001 2.09494 R18 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R19 4.55904 0.00000 0.00000 0.00033 0.00033 4.55938 R20 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R21 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R22 2.74464 -0.00001 0.00000 -0.00005 -0.00005 2.74459 R23 2.74454 0.00000 0.00000 0.00004 0.00004 2.74458 R24 2.64727 -0.00001 0.00000 -0.00002 -0.00002 2.64725 R25 2.02842 0.00000 0.00000 0.00005 0.00005 2.02847 R26 2.66886 0.00001 0.00000 0.00012 0.00012 2.66899 R27 2.02856 -0.00001 0.00000 -0.00007 -0.00007 2.02849 R28 2.66915 -0.00001 0.00000 -0.00012 -0.00012 2.66903 A1 1.96887 0.00000 0.00000 0.00000 0.00000 1.96887 A2 1.91819 0.00000 0.00000 -0.00001 -0.00001 1.91818 A3 1.88375 0.00000 0.00000 0.00001 0.00001 1.88377 A4 1.93016 0.00000 0.00000 -0.00001 -0.00001 1.93014 A5 1.91229 0.00000 0.00000 0.00001 0.00001 1.91230 A6 1.84594 0.00000 0.00000 0.00000 0.00000 1.84594 A7 2.09754 0.00000 0.00000 0.00012 0.00012 2.09765 A8 2.00361 0.00000 0.00000 0.00005 0.00005 2.00366 A9 1.69742 0.00000 0.00000 -0.00030 -0.00030 1.69712 A10 2.14610 0.00000 0.00000 -0.00037 -0.00037 2.14573 A11 2.10629 0.00000 0.00000 0.00005 0.00005 2.10634 A12 1.66927 0.00000 0.00000 -0.00024 -0.00024 1.66903 A13 1.54345 0.00000 0.00000 -0.00017 -0.00017 1.54328 A14 1.71097 0.00000 0.00000 0.00000 0.00000 1.71096 A15 2.05846 0.00000 0.00000 0.00004 0.00004 2.05849 A16 2.11453 0.00000 0.00000 0.00001 0.00001 2.11454 A17 2.09703 0.00000 0.00000 -0.00004 -0.00004 2.09699 A18 2.05856 0.00000 0.00000 -0.00006 -0.00006 2.05851 A19 2.09695 0.00000 0.00000 0.00003 0.00003 2.09698 A20 2.11452 0.00000 0.00000 0.00002 0.00002 2.11454 A21 2.09779 0.00000 0.00000 -0.00011 -0.00011 2.09768 A22 2.10642 0.00000 0.00000 -0.00006 -0.00006 2.10636 A23 1.66865 0.00000 0.00000 0.00032 0.00032 1.66897 A24 1.54303 0.00000 0.00000 0.00025 0.00025 1.54328 A25 2.00374 0.00000 0.00000 -0.00005 -0.00005 2.00369 A26 1.69678 0.00000 0.00000 0.00025 0.00025 1.69703 A27 2.14528 0.00000 0.00000 0.00034 0.00034 2.14562 A28 1.71096 0.00000 0.00000 -0.00003 -0.00003 1.71093 A29 1.38661 0.00000 0.00000 -0.00007 -0.00007 1.38654 A30 1.96888 0.00000 0.00000 -0.00001 -0.00001 1.96887 A31 1.93014 0.00000 0.00000 0.00000 0.00000 1.93014 A32 1.91228 0.00000 0.00000 0.00001 0.00001 1.91229 A33 1.91819 0.00000 0.00000 0.00000 0.00000 1.91820 A34 1.88376 0.00000 0.00000 -0.00001 -0.00001 1.88375 A35 1.84594 0.00000 0.00000 0.00000 0.00000 1.84594 A36 2.02284 0.00000 0.00000 0.00000 0.00000 2.02283 A37 1.88853 0.00000 0.00000 0.00001 0.00001 1.88855 A38 1.88856 0.00000 0.00000 -0.00001 -0.00001 1.88855 A39 1.89784 0.00000 0.00000 0.00003 0.00003 1.89787 A40 1.89791 0.00000 0.00000 -0.00003 -0.00003 1.89788 A41 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A42 1.88066 0.00000 0.00000 0.00019 0.00019 1.88086 A43 1.79120 0.00000 0.00000 0.00010 0.00010 1.79130 A44 2.30146 0.00000 0.00000 -0.00024 -0.00024 2.30122 A45 1.90606 0.00000 0.00000 -0.00007 -0.00007 1.90600 A46 1.94105 0.00000 0.00000 -0.00007 -0.00007 1.94098 A47 1.88112 0.00000 0.00000 -0.00019 -0.00019 1.88093 A48 1.79134 0.00000 0.00000 -0.00005 -0.00005 1.79128 A49 2.30082 0.00001 0.00000 0.00029 0.00029 2.30111 A50 1.90590 0.00000 0.00000 0.00007 0.00007 1.90597 A51 1.94091 0.00000 0.00000 0.00005 0.00005 1.94096 A52 1.46683 0.00000 0.00000 0.00049 0.00049 1.46732 A53 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A54 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 D1 0.58716 0.00000 0.00000 -0.00036 -0.00036 0.58679 D2 -2.95989 0.00000 0.00000 0.00022 0.00022 -2.95967 D3 -1.17346 0.00000 0.00000 0.00007 0.00007 -1.17338 D4 -1.32994 0.00000 0.00000 0.00010 0.00010 -1.32984 D5 2.74993 0.00000 0.00000 -0.00038 -0.00038 2.74955 D6 -0.79711 0.00000 0.00000 0.00020 0.00020 -0.79692 D7 0.98932 0.00000 0.00000 0.00005 0.00005 0.98937 D8 0.83284 0.00000 0.00000 0.00008 0.00008 0.83291 D9 -1.52807 0.00000 0.00000 -0.00038 -0.00038 -1.52845 D10 1.20807 0.00000 0.00000 0.00020 0.00020 1.20828 D11 2.99451 0.00000 0.00000 0.00006 0.00006 2.99456 D12 2.83802 0.00000 0.00000 0.00008 0.00008 2.83810 D13 -0.00043 0.00000 0.00000 0.00043 0.00043 0.00000 D14 2.15573 0.00000 0.00000 0.00043 0.00043 2.15616 D15 -2.09937 0.00000 0.00000 0.00044 0.00044 -2.09893 D16 -2.15660 0.00000 0.00000 0.00045 0.00045 -2.15615 D17 -0.00044 0.00000 0.00000 0.00045 0.00045 0.00001 D18 2.02765 0.00000 0.00000 0.00046 0.00046 2.02811 D19 2.09849 0.00000 0.00000 0.00045 0.00045 2.09894 D20 -2.02853 0.00000 0.00000 0.00045 0.00045 -2.02808 D21 -0.00045 0.00000 0.00000 0.00046 0.00046 0.00002 D22 -0.61626 0.00000 0.00000 0.00026 0.00026 -0.61600 D23 2.69876 0.00000 0.00000 0.00024 0.00024 2.69899 D24 2.95475 0.00000 0.00000 -0.00036 -0.00036 2.95439 D25 -0.01342 0.00000 0.00000 -0.00038 -0.00038 -0.01379 D26 1.16024 0.00000 0.00000 -0.00022 -0.00022 1.16002 D27 -1.80793 0.00000 0.00000 -0.00024 -0.00024 -1.80817 D28 1.61532 0.00000 0.00000 -0.00027 -0.00027 1.61505 D29 -1.35285 0.00000 0.00000 -0.00029 -0.00029 -1.35314 D30 1.10286 0.00000 0.00000 -0.00001 -0.00001 1.10285 D31 -0.90781 0.00000 0.00000 0.00001 0.00001 -0.90780 D32 -1.01692 0.00000 0.00000 -0.00002 -0.00002 -1.01694 D33 -3.02759 0.00000 0.00000 0.00000 0.00000 -3.02759 D34 3.13479 0.00000 0.00000 -0.00002 -0.00002 3.13477 D35 1.12412 0.00000 0.00000 0.00000 0.00000 1.12412 D36 0.00030 0.00000 0.00000 -0.00025 -0.00025 0.00005 D37 -2.96978 0.00000 0.00000 -0.00018 -0.00018 -2.96997 D38 2.97027 0.00000 0.00000 -0.00023 -0.00023 2.97005 D39 0.00019 0.00000 0.00000 -0.00016 -0.00016 0.00003 D40 0.61563 0.00000 0.00000 0.00030 0.00030 0.61594 D41 -2.95393 0.00000 0.00000 -0.00032 -0.00032 -2.95426 D42 -1.15978 0.00000 0.00000 -0.00017 -0.00017 -1.15995 D43 -1.61474 0.00000 0.00000 -0.00024 -0.00024 -1.61498 D44 -2.69928 0.00000 0.00000 0.00024 0.00024 -2.69905 D45 0.01433 0.00000 0.00000 -0.00039 -0.00039 0.01394 D46 1.80848 0.00000 0.00000 -0.00024 -0.00024 1.80825 D47 1.35353 0.00000 0.00000 -0.00031 -0.00031 1.35322 D48 -0.58636 0.00000 0.00000 -0.00041 -0.00041 -0.58677 D49 -2.74913 0.00000 0.00000 -0.00040 -0.00040 -2.74953 D50 1.52886 0.00000 0.00000 -0.00041 -0.00041 1.52845 D51 2.95932 0.00000 0.00000 0.00018 0.00018 2.95950 D52 0.79655 0.00000 0.00000 0.00018 0.00018 0.79674 D53 -1.20864 0.00000 0.00000 0.00018 0.00018 -1.20846 D54 1.17319 0.00000 0.00000 0.00010 0.00010 1.17329 D55 -0.98958 0.00000 0.00000 0.00010 0.00010 -0.98948 D56 -2.99478 0.00000 0.00000 0.00010 0.00010 -2.99467 D57 1.32965 0.00000 0.00000 0.00014 0.00014 1.32979 D58 -0.83312 0.00000 0.00000 0.00015 0.00015 -0.83297 D59 -2.83832 0.00000 0.00000 0.00015 0.00015 -2.83817 D60 1.01686 0.00000 0.00000 -0.00003 -0.00003 1.01683 D61 3.02748 0.00000 0.00000 0.00001 0.00001 3.02749 D62 -1.10292 0.00000 0.00000 -0.00003 -0.00003 -1.10296 D63 0.90769 0.00000 0.00000 0.00001 0.00001 0.90770 D64 -3.13485 0.00000 0.00000 -0.00003 -0.00003 -3.13487 D65 -1.12423 0.00000 0.00000 0.00002 0.00002 -1.12421 D66 0.73459 0.00000 0.00000 0.00013 0.00013 0.73472 D67 -2.08573 0.00000 0.00000 0.00003 0.00003 -2.08571 D68 1.98675 0.00000 0.00000 0.00000 0.00000 1.98675 D69 -0.05729 0.00000 0.00000 0.00002 0.00002 -0.05727 D70 2.08591 0.00000 0.00000 -0.00017 -0.00017 2.08574 D71 -1.98651 0.00000 0.00000 -0.00020 -0.00020 -1.98671 D72 0.05748 0.00000 0.00000 -0.00018 -0.00018 0.05731 D73 0.00003 0.00000 0.00000 0.00004 0.00004 0.00006 D74 -1.80733 0.00000 0.00000 0.00075 0.00075 -1.80658 D75 1.93366 0.00000 0.00000 -0.00009 -0.00009 1.93358 D76 1.80577 0.00000 0.00000 0.00063 0.00063 1.80640 D77 -0.00158 0.00000 0.00000 0.00134 0.00134 -0.00024 D78 -2.54377 0.00000 0.00000 0.00050 0.00050 -2.54327 D79 -1.93331 0.00000 0.00000 -0.00014 -0.00014 -1.93345 D80 2.54252 0.00000 0.00000 0.00057 0.00057 2.54309 D81 0.00033 0.00000 0.00000 -0.00027 -0.00027 0.00006 D82 -1.95612 0.00000 0.00000 -0.00009 -0.00009 -1.95621 D83 0.03601 0.00000 0.00000 0.00015 0.00015 0.03616 D84 2.71149 0.00000 0.00000 -0.00052 -0.00052 2.71098 D85 2.29119 0.00000 0.00000 -0.00068 -0.00068 2.29051 D86 -1.45869 0.00000 0.00000 0.00017 0.00017 -1.45852 D87 1.95611 0.00000 0.00000 0.00006 0.00006 1.95617 D88 -0.03653 0.00000 0.00000 0.00027 0.00027 -0.03626 D89 -2.71034 0.00000 0.00000 -0.00046 -0.00046 -2.71081 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000792 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-1.499689D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5075 -DE/DX = 0.0 ! ! R2 R(1,6) 1.541 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1086 -DE/DX = 0.0 ! ! R4 R(1,22) 1.1101 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3907 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R7 R(2,15) 2.1437 -DE/DX = 0.0 ! ! R8 R(2,18) 2.3613 -DE/DX = 0.0 ! ! R9 R(3,4) 1.4063 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0853 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3906 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0854 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5074 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0896 -DE/DX = 0.0 ! ! R15 R(5,14) 2.1454 -DE/DX = 0.0 ! ! R16 R(5,17) 2.3618 -DE/DX = 0.0 ! ! R17 R(6,12) 1.1086 -DE/DX = 0.0 ! ! R18 R(6,23) 1.1101 -DE/DX = 0.0 ! ! R19 R(8,18) 2.4125 -DE/DX = 0.0 ! ! R20 R(13,16) 1.0982 -DE/DX = 0.0 ! ! R21 R(13,19) 1.0976 -DE/DX = 0.0 ! ! R22 R(13,20) 1.4524 -DE/DX = 0.0 ! ! R23 R(13,21) 1.4523 -DE/DX = 0.0 ! ! R24 R(14,15) 1.4009 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0734 -DE/DX = 0.0 ! ! R26 R(14,20) 1.4123 -DE/DX = 0.0 ! ! R27 R(15,18) 1.0735 -DE/DX = 0.0 ! ! R28 R(15,21) 1.4125 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.8078 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.9044 -DE/DX = 0.0 ! ! A3 A(2,1,22) 107.931 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.5898 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.5662 -DE/DX = 0.0 ! ! A6 A(7,1,22) 105.7644 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.18 -DE/DX = 0.0 ! ! A8 A(1,2,8) 114.7983 -DE/DX = 0.0 ! ! A9 A(1,2,15) 97.2552 -DE/DX = 0.0 ! ! A10 A(1,2,18) 122.9625 -DE/DX = 0.0 ! ! A11 A(3,2,8) 120.6814 -DE/DX = 0.0 ! ! A12 A(3,2,15) 95.6419 -DE/DX = 0.0 ! ! A13 A(3,2,18) 88.4331 -DE/DX = 0.0 ! ! A14 A(8,2,15) 98.0313 -DE/DX = 0.0 ! ! A15 A(2,3,4) 117.9409 -DE/DX = 0.0 ! ! A16 A(2,3,9) 121.1537 -DE/DX = 0.0 ! ! A17 A(4,3,9) 120.151 -DE/DX = 0.0 ! ! A18 A(3,4,5) 117.9469 -DE/DX = 0.0 ! ! A19 A(3,4,10) 120.1466 -DE/DX = 0.0 ! ! A20 A(5,4,10) 121.1531 -DE/DX = 0.0 ! ! A21 A(4,5,6) 120.1945 -DE/DX = 0.0 ! ! A22 A(4,5,11) 120.6891 -DE/DX = 0.0 ! ! A23 A(4,5,14) 95.6066 -DE/DX = 0.0 ! ! A24 A(4,5,17) 88.4091 -DE/DX = 0.0 ! ! A25 A(6,5,11) 114.806 -DE/DX = 0.0 ! ! A26 A(6,5,14) 97.2183 -DE/DX = 0.0 ! ! A27 A(6,5,17) 122.9155 -DE/DX = 0.0 ! ! A28 A(11,5,14) 98.0309 -DE/DX = 0.0 ! ! A29 A(11,5,17) 79.447 -DE/DX = 0.0 ! ! A30 A(1,6,5) 112.8084 -DE/DX = 0.0 ! ! A31 A(1,6,12) 110.5891 -DE/DX = 0.0 ! ! A32 A(1,6,23) 109.5656 -DE/DX = 0.0 ! ! A33 A(5,6,12) 109.9043 -DE/DX = 0.0 ! ! A34 A(5,6,23) 107.9315 -DE/DX = 0.0 ! ! A35 A(12,6,23) 105.7646 -DE/DX = 0.0 ! ! A36 A(16,13,19) 115.8999 -DE/DX = 0.0 ! ! A37 A(16,13,20) 108.2048 -DE/DX = 0.0 ! ! A38 A(16,13,21) 108.2067 -DE/DX = 0.0 ! ! A39 A(19,13,20) 108.7382 -DE/DX = 0.0 ! ! A40 A(19,13,21) 108.7421 -DE/DX = 0.0 ! ! A41 A(20,13,21) 106.6726 -DE/DX = 0.0 ! ! A42 A(5,14,15) 107.7541 -DE/DX = 0.0 ! ! A43 A(5,14,20) 102.6282 -DE/DX = 0.0 ! ! A44 A(15,14,17) 131.864 -DE/DX = 0.0 ! ! A45 A(15,14,20) 109.2094 -DE/DX = 0.0 ! ! A46 A(17,14,20) 111.2138 -DE/DX = 0.0 ! ! A47 A(2,15,14) 107.7801 -DE/DX = 0.0 ! ! A48 A(2,15,21) 102.636 -DE/DX = 0.0 ! ! A49 A(14,15,18) 131.8274 -DE/DX = 0.0 ! ! A50 A(14,15,21) 109.1998 -DE/DX = 0.0 ! ! A51 A(18,15,21) 111.2058 -DE/DX = 0.0 ! ! A52 A(8,18,15) 84.0432 -DE/DX = 0.0 ! ! A53 A(13,20,14) 107.4022 -DE/DX = 0.0 ! ! A54 A(13,21,15) 107.4022 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 33.6415 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.5892 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -67.2343 -DE/DX = 0.0 ! ! D4 D(6,1,2,18) -76.2 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 157.5595 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) -45.6712 -DE/DX = 0.0 ! ! D7 D(7,1,2,15) 56.6837 -DE/DX = 0.0 ! ! D8 D(7,1,2,18) 47.718 -DE/DX = 0.0 ! ! D9 D(22,1,2,3) -87.5517 -DE/DX = 0.0 ! ! D10 D(22,1,2,8) 69.2176 -DE/DX = 0.0 ! ! D11 D(22,1,2,15) 171.5725 -DE/DX = 0.0 ! ! D12 D(22,1,2,18) 162.6068 -DE/DX = 0.0 ! ! D13 D(2,1,6,5) -0.0249 -DE/DX = 0.0 ! ! D14 D(2,1,6,12) 123.5142 -DE/DX = 0.0 ! ! D15 D(2,1,6,23) -120.2849 -DE/DX = 0.0 ! ! D16 D(7,1,6,5) -123.5642 -DE/DX = 0.0 ! ! D17 D(7,1,6,12) -0.0251 -DE/DX = 0.0 ! ! D18 D(7,1,6,23) 116.1758 -DE/DX = 0.0 ! ! D19 D(22,1,6,5) 120.2345 -DE/DX = 0.0 ! ! D20 D(22,1,6,12) -116.2264 -DE/DX = 0.0 ! ! D21 D(22,1,6,23) -0.0255 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -35.3092 -DE/DX = 0.0 ! ! D23 D(1,2,3,9) 154.6273 -DE/DX = 0.0 ! ! D24 D(8,2,3,4) 169.2948 -DE/DX = 0.0 ! ! D25 D(8,2,3,9) -0.7687 -DE/DX = 0.0 ! ! D26 D(15,2,3,4) 66.4766 -DE/DX = 0.0 ! ! D27 D(15,2,3,9) -103.5869 -DE/DX = 0.0 ! ! D28 D(18,2,3,4) 92.5508 -DE/DX = 0.0 ! ! D29 D(18,2,3,9) -77.5128 -DE/DX = 0.0 ! ! D30 D(1,2,15,14) 63.1891 -DE/DX = 0.0 ! ! D31 D(1,2,15,21) -52.0137 -DE/DX = 0.0 ! ! D32 D(3,2,15,14) -58.2653 -DE/DX = 0.0 ! ! D33 D(3,2,15,21) -173.4681 -DE/DX = 0.0 ! ! D34 D(8,2,15,14) 179.61 -DE/DX = 0.0 ! ! D35 D(8,2,15,21) 64.4071 -DE/DX = 0.0 ! ! D36 D(2,3,4,5) 0.0169 -DE/DX = 0.0 ! ! D37 D(2,3,4,10) -170.156 -DE/DX = 0.0 ! ! D38 D(9,3,4,5) 170.184 -DE/DX = 0.0 ! ! D39 D(9,3,4,10) 0.011 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 35.2733 -DE/DX = 0.0 ! ! D41 D(3,4,5,11) -169.2479 -DE/DX = 0.0 ! ! D42 D(3,4,5,14) -66.4506 -DE/DX = 0.0 ! ! D43 D(3,4,5,17) -92.5178 -DE/DX = 0.0 ! ! D44 D(10,4,5,6) -154.6576 -DE/DX = 0.0 ! ! D45 D(10,4,5,11) 0.8212 -DE/DX = 0.0 ! ! D46 D(10,4,5,14) 103.6185 -DE/DX = 0.0 ! ! D47 D(10,4,5,17) 77.5513 -DE/DX = 0.0 ! ! D48 D(4,5,6,1) -33.5961 -DE/DX = 0.0 ! ! D49 D(4,5,6,12) -157.5135 -DE/DX = 0.0 ! ! D50 D(4,5,6,23) 87.5971 -DE/DX = 0.0 ! ! D51 D(11,5,6,1) 169.5566 -DE/DX = 0.0 ! ! D52 D(11,5,6,12) 45.6391 -DE/DX = 0.0 ! ! D53 D(11,5,6,23) -69.2502 -DE/DX = 0.0 ! ! D54 D(14,5,6,1) 67.2187 -DE/DX = 0.0 ! ! D55 D(14,5,6,12) -56.6987 -DE/DX = 0.0 ! ! D56 D(14,5,6,23) -171.5881 -DE/DX = 0.0 ! ! D57 D(17,5,6,1) 76.1833 -DE/DX = 0.0 ! ! D58 D(17,5,6,12) -47.7341 -DE/DX = 0.0 ! ! D59 D(17,5,6,23) -162.6235 -DE/DX = 0.0 ! ! D60 D(4,5,14,15) 58.2619 -DE/DX = 0.0 ! ! D61 D(4,5,14,20) 173.4616 -DE/DX = 0.0 ! ! D62 D(6,5,14,15) -63.1929 -DE/DX = 0.0 ! ! D63 D(6,5,14,20) 52.0068 -DE/DX = 0.0 ! ! D64 D(11,5,14,15) -179.6135 -DE/DX = 0.0 ! ! D65 D(11,5,14,20) -64.4138 -DE/DX = 0.0 ! ! D66 D(15,8,18,2) 42.089 -DE/DX = 0.0 ! ! D67 D(16,13,20,14) -119.5037 -DE/DX = 0.0 ! ! D68 D(19,13,20,14) 113.8326 -DE/DX = 0.0 ! ! D69 D(21,13,20,14) -3.2824 -DE/DX = 0.0 ! ! D70 D(16,13,21,15) 119.5136 -DE/DX = 0.0 ! ! D71 D(19,13,21,15) -113.8189 -DE/DX = 0.0 ! ! D72 D(20,13,21,15) 3.2935 -DE/DX = 0.0 ! ! D73 D(5,14,15,2) 0.0015 -DE/DX = 0.0 ! ! D74 D(5,14,15,18) -103.5524 -DE/DX = 0.0 ! ! D75 D(5,14,15,21) 110.7908 -DE/DX = 0.0 ! ! D76 D(17,14,15,2) 103.4632 -DE/DX = 0.0 ! ! D77 D(17,14,15,18) -0.0907 -DE/DX = 0.0 ! ! D78 D(17,14,15,21) -145.7476 -DE/DX = 0.0 ! ! D79 D(20,14,15,2) -110.7704 -DE/DX = 0.0 ! ! D80 D(20,14,15,18) 145.6757 -DE/DX = 0.0 ! ! D81 D(20,14,15,21) 0.0188 -DE/DX = 0.0 ! ! D82 D(5,14,20,13) -112.0774 -DE/DX = 0.0 ! ! D83 D(15,14,20,13) 2.0633 -DE/DX = 0.0 ! ! D84 D(17,14,20,13) 155.3571 -DE/DX = 0.0 ! ! D85 D(14,15,18,8) 131.2756 -DE/DX = 0.0 ! ! D86 D(21,15,18,8) -83.5767 -DE/DX = 0.0 ! ! D87 D(2,15,21,13) 112.0767 -DE/DX = 0.0 ! ! D88 D(14,15,21,13) -2.0933 -DE/DX = 0.0 ! ! D89 D(18,15,21,13) -155.2911 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692794 0.760406 1.442920 2 6 0 -1.088537 1.356554 0.116102 3 6 0 -2.024060 0.714190 -0.687814 4 6 0 -2.028448 -0.692067 -0.698975 5 6 0 -1.097351 -1.353011 0.094766 6 6 0 -0.697488 -0.780503 1.430649 7 1 0 0.301263 1.144825 1.747957 8 1 0 -0.926629 2.430706 0.031207 9 1 0 -2.620747 1.266920 -1.406433 10 1 0 -2.628435 -1.229524 -1.426409 11 1 0 -0.941563 -2.426502 -0.007618 12 1 0 0.294336 -1.175768 1.729047 13 6 0 2.363767 -0.009675 0.345891 14 6 0 0.622001 -0.694262 -1.006369 15 6 0 0.625704 0.706559 -0.994822 16 1 0 3.403979 -0.009765 -0.006216 17 1 0 0.355521 -1.403661 -1.766573 18 1 0 0.364035 1.429339 -1.744126 19 1 0 2.226209 -0.018193 1.434771 20 8 0 1.693709 -1.168287 -0.218120 21 8 0 1.700307 1.161681 -0.199136 22 1 0 -1.406611 1.128267 2.209419 23 1 0 -1.413238 -1.156163 2.191554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507466 0.000000 3 C 2.512854 1.390724 0.000000 4 C 2.912278 2.396796 1.406309 0.000000 5 C 2.539235 2.709664 2.396777 1.390615 0.000000 6 C 1.540965 2.539285 2.912351 2.512881 1.507395 7 H 1.108591 2.153909 3.394930 3.845673 3.305805 8 H 2.199435 1.089598 2.160503 3.391000 3.788100 9 H 3.477409 2.161900 1.085338 2.165397 3.382066 10 H 3.992440 3.382074 2.165367 1.085359 2.161814 11 H 3.510317 3.787931 3.390931 2.160452 1.089557 12 H 2.192045 3.305539 3.845532 3.394787 2.153853 13 C 3.337523 3.719919 4.565694 4.566066 3.721150 14 C 3.137476 2.896848 3.014441 2.668216 2.145372 15 C 2.771989 2.143658 2.667501 3.014664 2.897922 16 H 4.413241 4.697285 5.518360 5.518759 4.698561 17 H 4.010360 3.639856 3.363246 2.707293 2.361776 18 H 3.423685 2.361294 2.707440 3.364027 3.641242 19 H 3.021069 3.823135 4.806926 4.807190 3.824056 20 O 3.489169 3.771925 4.193583 3.783181 2.814612 21 O 2.929897 2.813362 3.782852 4.194023 3.773188 22 H 1.110125 2.129615 2.991097 3.486983 3.274773 23 H 2.180075 3.275161 3.487418 2.991492 2.129566 6 7 8 9 10 6 C 0.000000 7 H 2.192048 0.000000 8 H 3.510386 2.471525 0.000000 9 H 3.992480 4.301537 2.508235 0.000000 10 H 3.477493 4.929225 4.291628 2.496535 0.000000 11 H 2.199431 4.169057 4.857386 4.291585 2.508238 12 H 1.108599 2.320681 4.168941 4.929063 4.301439 13 C 3.337988 2.748196 4.108673 5.435597 5.436098 14 C 2.772643 3.327375 3.638714 3.810734 3.320884 15 C 3.137691 2.796458 2.536761 3.320071 3.811050 16 H 4.413689 3.746604 4.971062 6.315683 6.316231 17 H 3.423359 4.341617 4.424736 4.014956 3.008326 18 H 4.011163 3.504216 2.412541 3.008212 4.015641 19 H 3.021446 2.270707 4.231723 5.763413 5.763787 20 O 2.930297 3.339888 4.458821 5.094786 4.488278 21 O 3.489656 2.397661 2.926478 4.487778 5.095298 22 H 2.180077 1.769196 2.582893 3.816770 4.502363 23 H 1.110132 2.903590 4.215390 4.502768 3.817295 11 12 13 14 15 11 H 0.000000 12 H 2.471394 0.000000 13 C 4.109894 2.748716 0.000000 14 C 2.538285 2.796733 2.308899 0.000000 15 C 3.639638 3.327525 2.308976 1.400873 0.000000 16 H 4.972358 3.747076 1.098189 3.034508 3.034678 17 H 2.412996 3.503575 3.230906 1.073391 2.263101 18 H 4.425783 4.342162 3.230768 2.262855 1.073470 19 H 4.232637 2.271280 1.097568 2.998286 2.998300 20 O 2.927810 2.397866 1.452401 1.412301 2.293239 21 O 4.459956 3.340406 1.452346 2.293227 1.412454 22 H 4.215199 2.903886 4.356994 4.216416 3.817762 23 H 2.583137 1.769210 4.357370 3.818673 4.216635 16 17 18 19 20 16 H 0.000000 17 H 3.786145 0.000000 18 H 3.785843 2.833102 0.000000 19 H 1.861090 3.958232 3.958336 0.000000 20 O 2.076559 2.060062 3.293082 2.082864 0.000000 21 O 2.076536 3.293370 2.060160 2.082865 2.330054 22 H 5.417188 5.032323 4.342389 3.887393 4.558408 23 H 5.417564 4.342410 5.033199 3.887579 3.931894 21 22 23 21 O 0.000000 22 H 3.931309 0.000000 23 H 4.558723 2.284509 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702791 0.769503 1.434911 2 6 0 -1.093281 1.354835 0.101736 3 6 0 -2.023044 0.704145 -0.702165 4 6 0 -2.023781 -0.702163 -0.702973 5 6 0 -1.095062 -1.354827 0.100347 6 6 0 -0.703486 -0.771461 1.433986 7 1 0 0.288710 1.158735 1.742154 8 1 0 -0.933686 2.428749 0.009743 9 1 0 -2.617466 1.250018 -1.427868 10 1 0 -2.618672 -1.246517 -1.429463 11 1 0 -0.936010 -2.428635 0.006679 12 1 0 0.287809 -1.161945 1.740331 13 6 0 2.361286 -0.000708 0.359149 14 6 0 0.628199 -0.699749 -0.996862 15 6 0 0.628264 0.701123 -0.995632 16 1 0 3.403278 -0.000694 0.012346 17 1 0 0.367416 -1.415416 -1.753156 18 1 0 0.368576 1.417685 -1.751568 19 1 0 2.218194 -0.001563 1.447349 20 8 0 1.697078 -1.165176 -0.199698 21 8 0 1.697625 1.164878 -0.197871 22 1 0 -1.421449 1.141147 2.195036 23 1 0 -1.422148 -1.143362 2.193992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999967 1.0978102 1.0231953 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62453 -0.59962 -0.57200 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52433 -0.50338 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48981 -0.47426 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30189 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20875 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22340 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.258297 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080598 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.201563 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201188 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080978 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258219 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857452 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870188 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857853 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857879 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870171 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857457 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.791316 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.993138 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993058 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.871844 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823228 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823278 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.876220 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425751 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.425916 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862202 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862205 Mulliken charges: 1 1 C -0.258297 2 C -0.080598 3 C -0.201563 4 C -0.201188 5 C -0.080978 6 C -0.258219 7 H 0.142548 8 H 0.129812 9 H 0.142147 10 H 0.142121 11 H 0.129829 12 H 0.142543 13 C 0.208684 14 C 0.006862 15 C 0.006942 16 H 0.128156 17 H 0.176772 18 H 0.176722 19 H 0.123780 20 O -0.425751 21 O -0.425916 22 H 0.137798 23 H 0.137795 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022048 2 C 0.049214 3 C -0.059415 4 C -0.059067 5 C 0.048850 6 C 0.022119 13 C 0.460621 14 C 0.183634 15 C 0.183663 20 O -0.425751 21 O -0.425916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0677 Y= -0.0009 Z= 0.2350 Tot= 0.2445 N-N= 3.833647527921D+02 E-N=-6.904633657432D+02 KE=-3.754906020111D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RPM6|ZDO|C9H12O2|DP2615|15-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-0.6927935254,0.7604056892,1.44 29199567|C,-1.0885374381,1.3565540805,0.1161017196|C,-2.0240603477,0.7 141902779,-0.6878136683|C,-2.0284476723,-0.6920672111,-0.6989746084|C, -1.0973514213,-1.3530111181,0.0947660154|C,-0.6974883827,-0.7805028654 ,1.4306494888|H,0.3012629134,1.144825113,1.7479567736|H,-0.9266287609, 2.4307062423,0.0312070776|H,-2.6207468934,1.266919705,-1.4064330564|H, -2.6284348225,-1.2295238407,-1.4264086982|H,-0.9415628904,-2.426501652 2,-0.0076183378|H,0.2943359327,-1.1757680275,1.7290469317|C,2.36376743 98,-0.009675017,0.3458911579|C,0.6220009464,-0.6942615672,-1.006368980 6|C,0.6257040257,0.7065587825,-0.9948224631|H,3.403978569,-0.009765064 3,-0.0062159903|H,0.3555209035,-1.4036607583,-1.7665727643|H,0.3640348 087,1.4293391673,-1.7441255892|H,2.2262086656,-0.0181927983,1.43477117 4|O,1.6937089458,-1.1682868459,-0.2181200006|O,1.7003070792,1.16168090 72,-0.1991356182|H,-1.4066110677,1.1282666403,2.2094187443|H,-1.413238 0074,-1.1561628395,2.1915537359||Version=EM64W-G09RevD.01|State=1-A|HF =-0.005433|RMSD=3.954e-009|RMSF=6.590e-006|Dipole=0.0270978,-0.0011009 ,0.0923101|PG=C01 [X(C9H12O2)]||@ GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 0 hours 1 minutes 26.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 15:47:15 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo transition state PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6927935254,0.7604056892,1.4429199567 C,0,-1.0885374381,1.3565540805,0.1161017196 C,0,-2.0240603477,0.7141902779,-0.6878136683 C,0,-2.0284476723,-0.6920672111,-0.6989746084 C,0,-1.0973514213,-1.3530111181,0.0947660154 C,0,-0.6974883827,-0.7805028654,1.4306494888 H,0,0.3012629134,1.144825113,1.7479567736 H,0,-0.9266287609,2.4307062423,0.0312070776 H,0,-2.6207468934,1.266919705,-1.4064330564 H,0,-2.6284348225,-1.2295238407,-1.4264086982 H,0,-0.9415628904,-2.4265016522,-0.0076183378 H,0,0.2943359327,-1.1757680275,1.7290469317 C,0,2.3637674398,-0.009675017,0.3458911579 C,0,0.6220009464,-0.6942615672,-1.0063689806 C,0,0.6257040257,0.7065587825,-0.9948224631 H,0,3.403978569,-0.0097650643,-0.0062159903 H,0,0.3555209035,-1.4036607583,-1.7665727643 H,0,0.3640348087,1.4293391673,-1.7441255892 H,0,2.2262086656,-0.0181927983,1.434771174 O,0,1.6937089458,-1.1682868459,-0.2181200006 O,0,1.7003070792,1.1616809072,-0.1991356182 H,0,-1.4066110677,1.1282666403,2.2094187443 H,0,-1.4132380074,-1.1561628395,2.1915537359 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5075 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.541 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1086 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.1101 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3907 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.1437 calculate D2E/DX2 analytically ! ! R8 R(2,18) 2.3613 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4063 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0853 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3906 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0854 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5074 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R15 R(5,14) 2.1454 calculate D2E/DX2 analytically ! ! R16 R(5,17) 2.3618 calculate D2E/DX2 analytically ! ! R17 R(6,12) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(6,23) 1.1101 calculate D2E/DX2 analytically ! ! R19 R(8,18) 2.4125 calculate D2E/DX2 analytically ! ! R20 R(13,16) 1.0982 calculate D2E/DX2 analytically ! ! R21 R(13,19) 1.0976 calculate D2E/DX2 analytically ! ! R22 R(13,20) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(13,21) 1.4523 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.4009 calculate D2E/DX2 analytically ! ! R25 R(14,17) 1.0734 calculate D2E/DX2 analytically ! ! R26 R(14,20) 1.4123 calculate D2E/DX2 analytically ! ! R27 R(15,18) 1.0735 calculate D2E/DX2 analytically ! ! R28 R(15,21) 1.4125 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.8078 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.9044 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 107.931 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.5898 calculate D2E/DX2 analytically ! ! A5 A(6,1,22) 109.5662 calculate D2E/DX2 analytically ! ! A6 A(7,1,22) 105.7644 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.18 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 114.7983 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 97.2552 calculate D2E/DX2 analytically ! ! A10 A(1,2,18) 122.9625 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 120.6814 calculate D2E/DX2 analytically ! ! A12 A(3,2,15) 95.6419 calculate D2E/DX2 analytically ! ! A13 A(3,2,18) 88.4331 calculate D2E/DX2 analytically ! ! A14 A(8,2,15) 98.0313 calculate D2E/DX2 analytically ! ! A15 A(2,3,4) 117.9409 calculate D2E/DX2 analytically ! ! A16 A(2,3,9) 121.1537 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 120.151 calculate D2E/DX2 analytically ! ! A18 A(3,4,5) 117.9469 calculate D2E/DX2 analytically ! ! A19 A(3,4,10) 120.1466 calculate D2E/DX2 analytically ! ! A20 A(5,4,10) 121.1531 calculate D2E/DX2 analytically ! ! A21 A(4,5,6) 120.1945 calculate D2E/DX2 analytically ! ! A22 A(4,5,11) 120.6891 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 95.6066 calculate D2E/DX2 analytically ! ! A24 A(4,5,17) 88.4091 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 114.806 calculate D2E/DX2 analytically ! ! A26 A(6,5,14) 97.2183 calculate D2E/DX2 analytically ! ! A27 A(6,5,17) 122.9155 calculate D2E/DX2 analytically ! ! A28 A(11,5,14) 98.0309 calculate D2E/DX2 analytically ! ! A29 A(11,5,17) 79.447 calculate D2E/DX2 analytically ! ! A30 A(1,6,5) 112.8084 calculate D2E/DX2 analytically ! ! A31 A(1,6,12) 110.5891 calculate D2E/DX2 analytically ! ! A32 A(1,6,23) 109.5656 calculate D2E/DX2 analytically ! ! A33 A(5,6,12) 109.9043 calculate D2E/DX2 analytically ! ! A34 A(5,6,23) 107.9315 calculate D2E/DX2 analytically ! ! A35 A(12,6,23) 105.7646 calculate D2E/DX2 analytically ! ! A36 A(16,13,19) 115.8999 calculate D2E/DX2 analytically ! ! A37 A(16,13,20) 108.2048 calculate D2E/DX2 analytically ! ! A38 A(16,13,21) 108.2067 calculate D2E/DX2 analytically ! ! A39 A(19,13,20) 108.7382 calculate D2E/DX2 analytically ! ! A40 A(19,13,21) 108.7421 calculate D2E/DX2 analytically ! ! A41 A(20,13,21) 106.6726 calculate D2E/DX2 analytically ! ! A42 A(5,14,15) 107.7541 calculate D2E/DX2 analytically ! ! A43 A(5,14,20) 102.6282 calculate D2E/DX2 analytically ! ! A44 A(15,14,17) 131.864 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 109.2094 calculate D2E/DX2 analytically ! ! A46 A(17,14,20) 111.2138 calculate D2E/DX2 analytically ! ! A47 A(2,15,14) 107.7801 calculate D2E/DX2 analytically ! ! A48 A(2,15,21) 102.636 calculate D2E/DX2 analytically ! ! A49 A(14,15,18) 131.8274 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 109.1998 calculate D2E/DX2 analytically ! ! A51 A(18,15,21) 111.2058 calculate D2E/DX2 analytically ! ! A52 A(8,18,15) 84.0432 calculate D2E/DX2 analytically ! ! A53 A(13,20,14) 107.4022 calculate D2E/DX2 analytically ! ! A54 A(13,21,15) 107.4022 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 33.6415 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.5892 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -67.2343 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,18) -76.2 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 157.5595 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) -45.6712 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,15) 56.6837 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,18) 47.718 calculate D2E/DX2 analytically ! ! D9 D(22,1,2,3) -87.5517 calculate D2E/DX2 analytically ! ! D10 D(22,1,2,8) 69.2176 calculate D2E/DX2 analytically ! ! D11 D(22,1,2,15) 171.5725 calculate D2E/DX2 analytically ! ! D12 D(22,1,2,18) 162.6068 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,5) -0.0249 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,12) 123.5142 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,23) -120.2849 calculate D2E/DX2 analytically ! ! D16 D(7,1,6,5) -123.5642 calculate D2E/DX2 analytically ! ! D17 D(7,1,6,12) -0.0251 calculate D2E/DX2 analytically ! ! D18 D(7,1,6,23) 116.1758 calculate D2E/DX2 analytically ! ! D19 D(22,1,6,5) 120.2345 calculate D2E/DX2 analytically ! ! D20 D(22,1,6,12) -116.2264 calculate D2E/DX2 analytically ! ! D21 D(22,1,6,23) -0.0255 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -35.3092 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,9) 154.6273 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,4) 169.2948 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,9) -0.7687 calculate D2E/DX2 analytically ! ! D26 D(15,2,3,4) 66.4766 calculate D2E/DX2 analytically ! ! D27 D(15,2,3,9) -103.5869 calculate D2E/DX2 analytically ! ! D28 D(18,2,3,4) 92.5508 calculate D2E/DX2 analytically ! ! D29 D(18,2,3,9) -77.5128 calculate D2E/DX2 analytically ! ! D30 D(1,2,15,14) 63.1891 calculate D2E/DX2 analytically ! ! D31 D(1,2,15,21) -52.0137 calculate D2E/DX2 analytically ! ! D32 D(3,2,15,14) -58.2653 calculate D2E/DX2 analytically ! ! D33 D(3,2,15,21) -173.4681 calculate D2E/DX2 analytically ! ! D34 D(8,2,15,14) 179.61 calculate D2E/DX2 analytically ! ! D35 D(8,2,15,21) 64.4071 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,5) 0.0169 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,10) -170.156 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,5) 170.184 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,10) 0.011 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,6) 35.2733 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,11) -169.2479 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,14) -66.4506 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,17) -92.5178 calculate D2E/DX2 analytically ! ! D44 D(10,4,5,6) -154.6576 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,11) 0.8212 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,14) 103.6185 calculate D2E/DX2 analytically ! ! D47 D(10,4,5,17) 77.5513 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,1) -33.5961 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,12) -157.5135 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,23) 87.5971 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,1) 169.5566 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,12) 45.6391 calculate D2E/DX2 analytically ! ! D53 D(11,5,6,23) -69.2502 calculate D2E/DX2 analytically ! ! D54 D(14,5,6,1) 67.2187 calculate D2E/DX2 analytically ! ! D55 D(14,5,6,12) -56.6987 calculate D2E/DX2 analytically ! ! D56 D(14,5,6,23) -171.5881 calculate D2E/DX2 analytically ! ! D57 D(17,5,6,1) 76.1833 calculate D2E/DX2 analytically ! ! D58 D(17,5,6,12) -47.7341 calculate D2E/DX2 analytically ! ! D59 D(17,5,6,23) -162.6235 calculate D2E/DX2 analytically ! ! D60 D(4,5,14,15) 58.2619 calculate D2E/DX2 analytically ! ! D61 D(4,5,14,20) 173.4616 calculate D2E/DX2 analytically ! ! D62 D(6,5,14,15) -63.1929 calculate D2E/DX2 analytically ! ! D63 D(6,5,14,20) 52.0068 calculate D2E/DX2 analytically ! ! D64 D(11,5,14,15) -179.6135 calculate D2E/DX2 analytically ! ! D65 D(11,5,14,20) -64.4138 calculate D2E/DX2 analytically ! ! D66 D(15,8,18,2) 42.089 calculate D2E/DX2 analytically ! ! D67 D(16,13,20,14) -119.5037 calculate D2E/DX2 analytically ! ! D68 D(19,13,20,14) 113.8326 calculate D2E/DX2 analytically ! ! D69 D(21,13,20,14) -3.2824 calculate D2E/DX2 analytically ! ! D70 D(16,13,21,15) 119.5136 calculate D2E/DX2 analytically ! ! D71 D(19,13,21,15) -113.8189 calculate D2E/DX2 analytically ! ! D72 D(20,13,21,15) 3.2935 calculate D2E/DX2 analytically ! ! D73 D(5,14,15,2) 0.0015 calculate D2E/DX2 analytically ! ! D74 D(5,14,15,18) -103.5524 calculate D2E/DX2 analytically ! ! D75 D(5,14,15,21) 110.7908 calculate D2E/DX2 analytically ! ! D76 D(17,14,15,2) 103.4632 calculate D2E/DX2 analytically ! ! D77 D(17,14,15,18) -0.0907 calculate D2E/DX2 analytically ! ! D78 D(17,14,15,21) -145.7476 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,2) -110.7704 calculate D2E/DX2 analytically ! ! D80 D(20,14,15,18) 145.6757 calculate D2E/DX2 analytically ! ! D81 D(20,14,15,21) 0.0188 calculate D2E/DX2 analytically ! ! D82 D(5,14,20,13) -112.0774 calculate D2E/DX2 analytically ! ! D83 D(15,14,20,13) 2.0633 calculate D2E/DX2 analytically ! ! D84 D(17,14,20,13) 155.3571 calculate D2E/DX2 analytically ! ! D85 D(14,15,18,8) 131.2756 calculate D2E/DX2 analytically ! ! D86 D(21,15,18,8) -83.5767 calculate D2E/DX2 analytically ! ! D87 D(2,15,21,13) 112.0767 calculate D2E/DX2 analytically ! ! D88 D(14,15,21,13) -2.0933 calculate D2E/DX2 analytically ! ! D89 D(18,15,21,13) -155.2911 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692794 0.760406 1.442920 2 6 0 -1.088537 1.356554 0.116102 3 6 0 -2.024060 0.714190 -0.687814 4 6 0 -2.028448 -0.692067 -0.698975 5 6 0 -1.097351 -1.353011 0.094766 6 6 0 -0.697488 -0.780503 1.430649 7 1 0 0.301263 1.144825 1.747957 8 1 0 -0.926629 2.430706 0.031207 9 1 0 -2.620747 1.266920 -1.406433 10 1 0 -2.628435 -1.229524 -1.426409 11 1 0 -0.941563 -2.426502 -0.007618 12 1 0 0.294336 -1.175768 1.729047 13 6 0 2.363767 -0.009675 0.345891 14 6 0 0.622001 -0.694262 -1.006369 15 6 0 0.625704 0.706559 -0.994822 16 1 0 3.403979 -0.009765 -0.006216 17 1 0 0.355521 -1.403661 -1.766573 18 1 0 0.364035 1.429339 -1.744126 19 1 0 2.226209 -0.018193 1.434771 20 8 0 1.693709 -1.168287 -0.218120 21 8 0 1.700307 1.161681 -0.199136 22 1 0 -1.406611 1.128267 2.209419 23 1 0 -1.413238 -1.156163 2.191554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507466 0.000000 3 C 2.512854 1.390724 0.000000 4 C 2.912278 2.396796 1.406309 0.000000 5 C 2.539235 2.709664 2.396777 1.390615 0.000000 6 C 1.540965 2.539285 2.912351 2.512881 1.507395 7 H 1.108591 2.153909 3.394930 3.845673 3.305805 8 H 2.199435 1.089598 2.160503 3.391000 3.788100 9 H 3.477409 2.161900 1.085338 2.165397 3.382066 10 H 3.992440 3.382074 2.165367 1.085359 2.161814 11 H 3.510317 3.787931 3.390931 2.160452 1.089557 12 H 2.192045 3.305539 3.845532 3.394787 2.153853 13 C 3.337523 3.719919 4.565694 4.566066 3.721150 14 C 3.137476 2.896848 3.014441 2.668216 2.145372 15 C 2.771989 2.143658 2.667501 3.014664 2.897922 16 H 4.413241 4.697285 5.518360 5.518759 4.698561 17 H 4.010360 3.639856 3.363246 2.707293 2.361776 18 H 3.423685 2.361294 2.707440 3.364027 3.641242 19 H 3.021069 3.823135 4.806926 4.807190 3.824056 20 O 3.489169 3.771925 4.193583 3.783181 2.814612 21 O 2.929897 2.813362 3.782852 4.194023 3.773188 22 H 1.110125 2.129615 2.991097 3.486983 3.274773 23 H 2.180075 3.275161 3.487418 2.991492 2.129566 6 7 8 9 10 6 C 0.000000 7 H 2.192048 0.000000 8 H 3.510386 2.471525 0.000000 9 H 3.992480 4.301537 2.508235 0.000000 10 H 3.477493 4.929225 4.291628 2.496535 0.000000 11 H 2.199431 4.169057 4.857386 4.291585 2.508238 12 H 1.108599 2.320681 4.168941 4.929063 4.301439 13 C 3.337988 2.748196 4.108673 5.435597 5.436098 14 C 2.772643 3.327375 3.638714 3.810734 3.320884 15 C 3.137691 2.796458 2.536761 3.320071 3.811050 16 H 4.413689 3.746604 4.971062 6.315683 6.316231 17 H 3.423359 4.341617 4.424736 4.014956 3.008326 18 H 4.011163 3.504216 2.412541 3.008212 4.015641 19 H 3.021446 2.270707 4.231723 5.763413 5.763787 20 O 2.930297 3.339888 4.458821 5.094786 4.488278 21 O 3.489656 2.397661 2.926478 4.487778 5.095298 22 H 2.180077 1.769196 2.582893 3.816770 4.502363 23 H 1.110132 2.903590 4.215390 4.502768 3.817295 11 12 13 14 15 11 H 0.000000 12 H 2.471394 0.000000 13 C 4.109894 2.748716 0.000000 14 C 2.538285 2.796733 2.308899 0.000000 15 C 3.639638 3.327525 2.308976 1.400873 0.000000 16 H 4.972358 3.747076 1.098189 3.034508 3.034678 17 H 2.412996 3.503575 3.230906 1.073391 2.263101 18 H 4.425783 4.342162 3.230768 2.262855 1.073470 19 H 4.232637 2.271280 1.097568 2.998286 2.998300 20 O 2.927810 2.397866 1.452401 1.412301 2.293239 21 O 4.459956 3.340406 1.452346 2.293227 1.412454 22 H 4.215199 2.903886 4.356994 4.216416 3.817762 23 H 2.583137 1.769210 4.357370 3.818673 4.216635 16 17 18 19 20 16 H 0.000000 17 H 3.786145 0.000000 18 H 3.785843 2.833102 0.000000 19 H 1.861090 3.958232 3.958336 0.000000 20 O 2.076559 2.060062 3.293082 2.082864 0.000000 21 O 2.076536 3.293370 2.060160 2.082865 2.330054 22 H 5.417188 5.032323 4.342389 3.887393 4.558408 23 H 5.417564 4.342410 5.033199 3.887579 3.931894 21 22 23 21 O 0.000000 22 H 3.931309 0.000000 23 H 4.558723 2.284509 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702791 0.769503 1.434911 2 6 0 -1.093281 1.354835 0.101736 3 6 0 -2.023044 0.704145 -0.702165 4 6 0 -2.023781 -0.702163 -0.702973 5 6 0 -1.095062 -1.354827 0.100347 6 6 0 -0.703486 -0.771461 1.433986 7 1 0 0.288710 1.158735 1.742154 8 1 0 -0.933686 2.428749 0.009743 9 1 0 -2.617466 1.250018 -1.427868 10 1 0 -2.618672 -1.246517 -1.429463 11 1 0 -0.936010 -2.428635 0.006679 12 1 0 0.287809 -1.161945 1.740331 13 6 0 2.361286 -0.000708 0.359149 14 6 0 0.628199 -0.699749 -0.996862 15 6 0 0.628264 0.701123 -0.995632 16 1 0 3.403278 -0.000694 0.012346 17 1 0 0.367416 -1.415416 -1.753156 18 1 0 0.368576 1.417685 -1.751568 19 1 0 2.218194 -0.001563 1.447349 20 8 0 1.697078 -1.165176 -0.199698 21 8 0 1.697625 1.164878 -0.197871 22 1 0 -1.421449 1.141147 2.195036 23 1 0 -1.422148 -1.143362 2.193992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999967 1.0978102 1.0231953 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3647527921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\excercise 2\exo transition state PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543298914420E-02 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=4.36D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.30D-04 Max=1.13D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.63D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.19D-06 Max=5.71D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.06D-06 Max=8.52D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.41D-07 Max=2.09D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=4.40D-08 Max=9.11D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.39D-08 Max=2.21D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.40D-09 Max=2.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 83.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08389 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87094 -0.80574 -0.78358 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64637 -0.62453 -0.59962 -0.57200 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52433 -0.50338 -0.50086 Alpha occ. eigenvalues -- -0.49232 -0.48981 -0.47426 -0.46324 -0.43306 Alpha occ. eigenvalues -- -0.42411 -0.42274 -0.39272 -0.30820 -0.30189 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10960 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17783 0.17929 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20875 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22340 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.258297 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080598 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.201563 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201188 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080978 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.258219 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857452 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870188 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857853 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857879 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870171 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857457 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.791316 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.993138 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993058 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.871844 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.823228 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823278 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.876220 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425751 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.425916 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862202 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.862205 Mulliken charges: 1 1 C -0.258297 2 C -0.080598 3 C -0.201563 4 C -0.201188 5 C -0.080978 6 C -0.258219 7 H 0.142548 8 H 0.129812 9 H 0.142147 10 H 0.142121 11 H 0.129829 12 H 0.142543 13 C 0.208684 14 C 0.006862 15 C 0.006942 16 H 0.128156 17 H 0.176772 18 H 0.176722 19 H 0.123780 20 O -0.425751 21 O -0.425916 22 H 0.137798 23 H 0.137795 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022048 2 C 0.049214 3 C -0.059415 4 C -0.059067 5 C 0.048850 6 C 0.022119 13 C 0.460621 14 C 0.183634 15 C 0.183663 20 O -0.425751 21 O -0.425916 APT charges: 1 1 C -0.258936 2 C -0.040210 3 C -0.240285 4 C -0.239302 5 C -0.040783 6 C -0.258920 7 H 0.127628 8 H 0.120416 9 H 0.169007 10 H 0.168920 11 H 0.120302 12 H 0.127596 13 C 0.403180 14 C 0.174351 15 C 0.173282 16 H 0.102927 17 H 0.142887 18 H 0.143029 19 H 0.065645 20 O -0.612269 21 O -0.611573 22 H 0.131497 23 H 0.131514 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000189 2 C 0.080206 3 C -0.071278 4 C -0.070382 5 C 0.079519 6 C 0.000190 13 C 0.571752 14 C 0.317238 15 C 0.316311 20 O -0.612269 21 O -0.611573 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0677 Y= -0.0009 Z= 0.2350 Tot= 0.2445 N-N= 3.833647527921D+02 E-N=-6.904633657408D+02 KE=-3.754906020242D+01 Exact polarizability: 101.002 -0.021 86.917 7.303 0.005 62.031 Approx polarizability: 81.514 -0.025 83.843 10.166 0.013 46.269 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -959.3832 -2.6906 -1.8761 -0.5750 -0.0041 1.1392 Low frequencies --- 3.4793 90.7467 111.7694 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9818422 7.8753222 13.0147383 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -959.3832 90.7466 111.7694 Red. masses -- 6.6454 4.4319 5.2239 Frc consts -- 3.6038 0.0215 0.0384 IR Inten -- 15.7974 0.2247 0.7017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.08 -0.15 0.02 0.00 0.01 -0.06 2 6 0.31 -0.07 -0.12 0.20 -0.07 0.01 0.23 -0.09 -0.19 3 6 -0.04 -0.11 -0.05 0.08 0.07 0.02 0.09 -0.06 -0.09 4 6 -0.04 0.11 -0.05 -0.08 0.07 -0.02 -0.09 -0.06 0.09 5 6 0.31 0.07 -0.12 -0.20 -0.07 -0.01 -0.23 -0.09 0.19 6 6 -0.01 0.00 0.02 -0.08 -0.15 -0.02 0.00 0.01 0.06 7 1 -0.01 -0.01 0.07 0.10 -0.26 0.08 -0.06 0.03 0.09 8 1 0.01 -0.02 -0.02 0.29 -0.07 0.07 0.23 -0.09 -0.21 9 1 -0.15 0.05 0.16 0.13 0.17 0.05 0.15 -0.07 -0.14 10 1 -0.15 -0.05 0.16 -0.13 0.17 -0.05 -0.15 -0.07 0.14 11 1 0.01 0.02 -0.02 -0.29 -0.07 -0.07 -0.23 -0.09 0.21 12 1 -0.01 0.01 0.07 -0.10 -0.26 -0.08 0.06 0.03 -0.09 13 6 -0.02 0.00 -0.01 0.00 0.18 0.00 0.00 -0.02 0.00 14 6 -0.26 -0.14 0.19 0.05 -0.04 0.06 0.05 0.11 -0.10 15 6 -0.26 0.14 0.19 -0.05 -0.04 -0.05 -0.05 0.11 0.10 16 1 -0.02 0.00 -0.01 0.00 0.13 0.00 0.00 0.05 0.00 17 1 0.30 0.13 -0.28 0.03 -0.16 0.18 -0.21 0.12 0.01 18 1 0.30 -0.13 -0.28 -0.03 -0.16 -0.18 0.21 0.12 -0.01 19 1 -0.01 0.00 -0.01 0.00 0.32 0.00 0.00 -0.21 0.00 20 8 0.00 0.01 -0.01 0.01 0.09 0.17 0.03 0.03 -0.18 21 8 0.00 -0.01 -0.01 -0.01 0.09 -0.17 -0.03 0.03 0.18 22 1 -0.04 0.02 -0.04 0.07 -0.10 -0.02 -0.15 0.07 -0.23 23 1 -0.04 -0.02 -0.04 -0.07 -0.10 0.02 0.15 0.07 0.23 4 5 6 A A A Frequencies -- 166.5088 207.8516 214.5047 Red. masses -- 2.4616 4.3829 1.9820 Frc consts -- 0.0402 0.1116 0.0537 IR Inten -- 8.9385 9.8847 0.0546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.01 0.20 0.00 -0.13 0.15 -0.01 -0.05 2 6 -0.04 0.00 0.00 0.01 0.00 -0.08 -0.01 -0.03 -0.01 3 6 -0.01 0.00 -0.04 -0.07 0.00 0.03 -0.03 -0.06 0.02 4 6 -0.01 0.00 -0.04 -0.08 0.00 0.03 0.03 -0.06 -0.02 5 6 -0.04 0.00 0.00 0.01 0.00 -0.08 0.01 -0.03 0.01 6 6 -0.08 0.00 0.01 0.21 0.00 -0.13 -0.15 -0.01 0.05 7 1 -0.07 -0.02 0.01 0.24 0.01 -0.26 0.30 -0.17 -0.30 8 1 -0.05 0.00 0.01 -0.01 0.01 -0.10 -0.10 -0.02 -0.01 9 1 0.02 0.00 -0.06 -0.17 0.00 0.11 -0.08 -0.07 0.06 10 1 0.02 0.00 -0.06 -0.17 0.00 0.11 0.08 -0.07 -0.06 11 1 -0.05 0.00 0.01 -0.01 0.00 -0.10 0.10 -0.02 0.01 12 1 -0.07 0.02 0.02 0.25 -0.01 -0.28 -0.29 -0.17 0.29 13 6 0.22 0.00 -0.20 -0.01 0.00 0.01 0.00 -0.01 0.00 14 6 0.00 0.00 0.07 0.02 0.00 -0.04 -0.02 0.08 -0.01 15 6 0.00 0.00 0.07 0.02 0.00 -0.04 0.02 0.08 0.01 16 1 0.09 0.00 -0.61 -0.09 0.00 -0.25 0.00 -0.06 0.00 17 1 0.00 0.00 0.07 0.09 -0.01 -0.05 -0.04 0.11 -0.03 18 1 -0.01 0.00 0.07 0.09 0.01 -0.05 0.04 0.11 0.03 19 1 0.65 0.00 -0.15 0.27 0.00 0.05 0.00 -0.01 0.00 20 8 0.01 0.00 0.07 -0.15 -0.01 0.19 -0.06 0.02 0.00 21 8 0.01 0.00 0.07 -0.15 0.01 0.19 0.06 0.02 0.00 22 1 -0.08 0.01 0.00 0.31 0.00 -0.03 0.41 0.19 0.09 23 1 -0.08 -0.01 0.00 0.33 0.00 -0.03 -0.41 0.19 -0.09 7 8 9 A A A Frequencies -- 226.8091 258.4509 357.8193 Red. masses -- 4.7567 4.7863 2.7922 Frc consts -- 0.1442 0.1884 0.2106 IR Inten -- 0.4108 0.8424 1.8027 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.04 -0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 2 6 0.01 0.04 0.02 0.09 0.01 0.09 0.11 -0.02 -0.05 3 6 -0.01 0.07 0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 4 6 0.01 0.07 -0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 5 6 -0.01 0.04 -0.02 0.09 -0.01 0.09 0.11 0.02 -0.05 6 6 -0.11 0.04 0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 7 1 0.22 -0.09 -0.19 -0.02 -0.01 0.17 -0.19 0.00 0.24 8 1 0.04 0.04 0.00 0.11 0.01 0.12 0.26 -0.05 -0.14 9 1 -0.04 0.09 0.07 0.40 -0.01 -0.21 -0.18 0.00 0.23 10 1 0.04 0.09 -0.07 0.40 0.01 -0.21 -0.18 0.00 0.23 11 1 -0.04 0.04 0.00 0.11 -0.01 0.12 0.26 0.05 -0.14 12 1 -0.22 -0.09 0.18 -0.02 0.01 0.17 -0.19 0.00 0.24 13 6 0.00 0.06 0.00 -0.10 0.00 -0.09 0.01 0.00 -0.02 14 6 0.07 -0.16 0.01 -0.05 0.00 -0.12 0.11 0.01 -0.13 15 6 -0.07 -0.16 -0.01 -0.05 0.00 -0.12 0.11 -0.01 -0.13 16 1 0.00 0.31 0.00 -0.16 0.00 -0.28 -0.01 0.00 -0.09 17 1 0.11 -0.22 0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 18 1 -0.11 -0.22 -0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 19 1 0.00 -0.08 0.00 0.09 0.00 -0.07 0.08 0.00 -0.01 20 8 0.25 -0.02 -0.13 -0.19 -0.01 0.04 -0.02 -0.01 0.03 21 8 -0.26 -0.02 0.13 -0.19 0.01 0.04 -0.02 0.01 0.03 22 1 0.31 0.18 0.09 -0.06 0.00 0.06 -0.30 -0.01 -0.15 23 1 -0.30 0.18 -0.09 -0.05 0.00 0.06 -0.30 0.01 -0.15 10 11 12 A A A Frequencies -- 452.5172 517.8623 558.1803 Red. masses -- 2.6287 4.4171 4.9166 Frc consts -- 0.3171 0.6979 0.9025 IR Inten -- 1.7751 0.6703 0.0530 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.01 0.05 0.17 0.17 0.02 0.09 0.09 2 6 0.08 -0.02 -0.04 0.04 -0.03 0.13 0.08 -0.04 0.05 3 6 -0.14 0.00 0.15 0.16 -0.13 0.04 0.03 -0.11 0.16 4 6 0.14 0.00 -0.15 -0.16 -0.13 -0.04 -0.03 -0.11 -0.15 5 6 -0.08 -0.02 0.04 -0.04 -0.03 -0.13 -0.08 -0.05 -0.05 6 6 0.00 0.05 -0.01 -0.04 0.17 -0.17 -0.02 0.09 -0.10 7 1 -0.06 0.08 0.13 0.06 0.12 0.17 -0.04 0.10 0.24 8 1 0.03 -0.01 -0.07 -0.09 -0.01 0.01 0.11 -0.07 -0.11 9 1 -0.42 0.06 0.43 0.37 -0.06 -0.10 -0.07 0.00 0.30 10 1 0.42 0.06 -0.43 -0.37 -0.06 0.10 0.07 0.00 -0.30 11 1 -0.03 -0.01 0.07 0.09 -0.01 -0.01 -0.11 -0.07 0.11 12 1 0.06 0.08 -0.13 -0.06 0.12 -0.17 0.04 0.10 -0.24 13 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.10 -0.01 -0.08 0.12 -0.01 -0.13 -0.23 0.00 0.22 15 6 -0.10 -0.01 0.08 -0.12 -0.01 0.13 0.23 0.00 -0.22 16 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 17 1 0.04 -0.03 -0.03 0.16 0.03 -0.16 -0.25 -0.05 0.24 18 1 -0.04 -0.03 0.03 -0.16 0.03 0.16 0.25 -0.05 -0.24 19 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 20 8 -0.02 -0.02 0.03 -0.01 -0.01 0.04 0.02 0.04 -0.08 21 8 0.02 -0.02 -0.03 0.01 -0.01 -0.04 -0.02 0.04 0.08 22 1 -0.12 0.05 -0.10 0.11 0.14 0.23 -0.10 0.05 0.01 23 1 0.12 0.05 0.10 -0.10 0.14 -0.23 0.10 0.05 -0.01 13 14 15 A A A Frequencies -- 571.8364 696.3216 770.5275 Red. masses -- 5.9361 6.8906 5.6644 Frc consts -- 1.1436 1.9685 1.9814 IR Inten -- 1.9416 0.6820 4.7894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.19 -0.02 0.00 0.01 0.01 -0.02 -0.03 2 6 0.03 0.35 -0.03 0.00 0.02 0.01 0.04 0.07 -0.02 3 6 0.15 0.03 0.16 0.01 0.00 0.01 0.06 -0.04 0.03 4 6 0.15 -0.02 0.16 0.01 0.00 0.01 -0.06 -0.04 -0.03 5 6 0.03 -0.35 -0.03 0.00 -0.02 0.01 -0.04 0.07 0.02 6 6 -0.05 -0.04 -0.19 -0.02 0.00 0.01 -0.02 -0.02 0.03 7 1 -0.09 -0.05 0.02 0.02 -0.05 -0.04 -0.02 -0.04 0.07 8 1 -0.02 0.33 -0.04 -0.05 0.03 0.04 -0.31 0.13 0.18 9 1 0.00 -0.19 0.10 0.01 -0.01 0.00 0.00 -0.03 0.08 10 1 0.00 0.19 0.11 0.01 0.01 0.00 0.00 -0.03 -0.08 11 1 -0.02 -0.33 -0.04 -0.05 -0.03 0.04 0.31 0.13 -0.18 12 1 -0.09 0.05 0.02 0.02 0.05 -0.04 0.03 -0.03 -0.08 13 6 -0.01 0.00 -0.01 0.22 0.00 0.18 0.00 -0.17 0.00 14 6 -0.07 0.00 0.09 -0.14 0.02 -0.14 0.12 0.25 0.17 15 6 -0.07 0.00 0.09 -0.14 -0.02 -0.14 -0.12 0.25 -0.17 16 1 -0.02 0.00 -0.01 0.24 0.00 0.19 0.00 0.13 0.00 17 1 -0.11 0.03 0.08 0.17 -0.31 0.08 0.15 0.27 0.14 18 1 -0.11 -0.02 0.08 0.17 0.31 0.08 -0.14 0.26 -0.15 19 1 -0.02 0.00 -0.01 0.36 0.00 0.21 0.00 0.09 0.00 20 8 -0.01 -0.01 -0.01 -0.01 0.37 0.00 0.16 -0.15 0.10 21 8 -0.01 0.00 -0.01 -0.01 -0.37 0.00 -0.16 -0.15 -0.10 22 1 -0.16 -0.12 -0.20 0.03 0.03 0.03 -0.08 -0.04 -0.11 23 1 -0.17 0.12 -0.21 0.03 -0.03 0.03 0.10 -0.05 0.12 16 17 18 A A A Frequencies -- 772.0486 792.4363 829.4520 Red. masses -- 1.2640 1.1543 2.3441 Frc consts -- 0.4439 0.4271 0.9502 IR Inten -- 8.7544 63.8715 11.0622 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.02 -0.02 0.01 -0.01 0.03 -0.04 -0.10 2 6 0.00 -0.04 -0.01 0.02 -0.02 -0.02 0.03 0.12 -0.02 3 6 -0.01 0.01 -0.01 -0.03 0.01 0.05 0.10 -0.07 0.06 4 6 -0.01 -0.01 -0.01 -0.03 -0.01 0.05 -0.10 -0.07 -0.06 5 6 0.00 0.04 -0.01 0.02 0.02 -0.02 -0.03 0.12 0.02 6 6 0.09 0.00 -0.02 -0.02 -0.01 -0.01 -0.03 -0.04 0.10 7 1 -0.15 0.24 0.31 0.06 -0.09 -0.12 -0.04 -0.05 0.09 8 1 0.06 -0.05 -0.04 0.39 -0.09 -0.24 -0.30 0.17 0.13 9 1 0.07 0.01 -0.07 0.33 -0.05 -0.30 -0.02 -0.03 0.16 10 1 0.07 -0.01 -0.07 0.33 0.05 -0.30 0.02 -0.03 -0.16 11 1 0.06 0.05 -0.04 0.39 0.09 -0.24 0.30 0.17 -0.13 12 1 -0.15 -0.24 0.31 0.06 0.09 -0.12 0.04 -0.05 -0.09 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 14 6 -0.02 0.02 0.03 -0.02 0.02 0.03 -0.07 -0.07 -0.05 15 6 -0.02 -0.02 0.03 -0.02 -0.02 0.03 0.07 -0.07 0.05 16 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.05 0.00 17 1 -0.22 -0.08 0.20 -0.11 -0.01 0.08 0.25 0.10 -0.32 18 1 -0.22 0.09 0.20 -0.11 0.01 0.08 -0.25 0.10 0.32 19 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 20 8 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 21 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 22 1 -0.30 -0.25 -0.23 0.11 0.09 0.06 -0.16 -0.05 -0.24 23 1 -0.30 0.25 -0.22 0.11 -0.09 0.06 0.16 -0.05 0.24 19 20 21 A A A Frequencies -- 858.8935 860.6597 933.2923 Red. masses -- 1.3207 1.1758 1.7243 Frc consts -- 0.5740 0.5132 0.8849 IR Inten -- 20.4513 19.5163 3.0743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 -0.03 -0.01 0.00 -0.06 -0.03 -0.05 2 6 -0.01 0.07 0.00 0.03 -0.03 -0.02 -0.01 0.08 0.00 3 6 0.04 -0.03 0.01 0.05 0.01 -0.04 -0.01 -0.04 0.12 4 6 -0.03 -0.03 -0.02 0.05 -0.01 -0.03 0.01 -0.04 -0.12 5 6 0.01 0.07 -0.01 0.03 0.02 -0.01 0.01 0.08 -0.01 6 6 0.00 -0.02 0.01 -0.03 0.02 0.00 0.06 -0.03 0.04 7 1 0.01 -0.05 -0.01 0.05 -0.11 -0.08 0.01 -0.06 -0.20 8 1 -0.18 0.09 0.08 0.18 -0.05 -0.04 0.43 -0.02 -0.30 9 1 -0.05 -0.03 0.08 -0.27 0.06 0.27 0.31 -0.08 -0.19 10 1 -0.02 -0.05 -0.02 -0.28 -0.05 0.28 -0.30 -0.08 0.18 11 1 0.21 0.10 -0.09 0.14 0.03 -0.02 -0.44 -0.02 0.30 12 1 0.00 -0.02 0.00 0.05 0.12 -0.09 -0.01 -0.06 0.20 13 6 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 14 6 0.06 0.00 -0.02 -0.01 0.02 0.02 0.02 0.02 -0.01 15 6 -0.06 -0.01 0.02 0.01 -0.02 0.01 -0.02 0.02 0.01 16 1 0.00 -0.08 0.00 -0.01 0.01 0.00 0.00 -0.03 0.00 17 1 -0.46 -0.29 0.44 -0.32 -0.13 0.28 0.05 -0.02 0.01 18 1 0.38 -0.25 -0.37 -0.40 0.19 0.36 -0.06 -0.01 -0.01 19 1 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 -0.02 0.00 20 8 -0.03 0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 21 8 0.03 0.01 0.02 -0.02 0.00 0.00 0.00 0.01 0.00 22 1 0.01 -0.04 0.01 0.08 0.14 0.02 0.07 -0.04 0.07 23 1 0.01 -0.07 -0.01 0.08 -0.13 0.02 -0.07 -0.04 -0.07 22 23 24 A A A Frequencies -- 945.8563 957.8774 978.2147 Red. masses -- 1.4046 1.4637 2.1225 Frc consts -- 0.7404 0.7912 1.1966 IR Inten -- 0.1639 1.4337 45.9810 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.05 0.06 0.01 -0.02 0.00 0.00 0.01 2 6 -0.06 0.05 0.01 0.01 -0.04 0.00 0.00 0.01 0.00 3 6 0.02 0.01 -0.06 -0.10 0.03 0.07 -0.01 0.00 0.01 4 6 0.02 -0.01 -0.06 0.10 0.03 -0.07 0.01 0.00 -0.01 5 6 -0.06 -0.05 0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 6 6 0.03 -0.05 0.05 -0.06 0.01 0.02 0.00 -0.01 -0.01 7 1 -0.02 0.15 0.05 -0.03 0.04 0.18 0.00 -0.02 0.00 8 1 0.41 -0.05 -0.32 -0.26 0.02 0.14 0.05 0.00 -0.05 9 1 -0.24 0.01 0.15 0.40 -0.01 -0.38 0.03 -0.02 -0.04 10 1 -0.25 -0.01 0.16 -0.40 -0.01 0.38 -0.03 -0.02 0.04 11 1 0.41 0.05 -0.32 0.26 0.02 -0.14 -0.05 0.00 0.05 12 1 -0.02 -0.15 0.05 0.03 0.04 -0.18 0.00 -0.02 0.00 13 6 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.23 0.00 14 6 -0.01 0.01 0.02 0.00 -0.01 0.01 -0.03 0.01 -0.03 15 6 -0.01 -0.01 0.02 0.00 -0.01 -0.01 0.03 0.01 0.03 16 1 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.56 0.00 17 1 0.13 0.18 -0.19 -0.02 -0.03 0.03 -0.43 0.29 -0.14 18 1 0.13 -0.18 -0.19 0.02 -0.03 -0.03 0.43 0.29 0.14 19 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 20 8 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.13 0.01 21 8 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.01 -0.13 -0.01 22 1 -0.01 -0.08 0.08 -0.13 0.03 -0.18 0.03 -0.02 0.03 23 1 -0.01 0.08 0.07 0.13 0.03 0.18 -0.03 -0.02 -0.03 25 26 27 A A A Frequencies -- 986.9202 1001.0010 1008.2476 Red. masses -- 1.4889 2.3662 1.6368 Frc consts -- 0.8545 1.3969 0.9803 IR Inten -- 1.2130 10.6427 2.0299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.16 0.13 0.13 -0.01 0.04 2 6 0.00 0.00 0.00 0.02 0.07 -0.09 -0.06 0.07 0.01 3 6 0.00 0.00 0.00 -0.04 -0.02 -0.01 -0.02 -0.02 -0.05 4 6 0.00 0.00 0.00 -0.04 0.02 -0.01 0.02 -0.02 0.05 5 6 0.00 0.00 0.00 0.02 -0.07 -0.09 0.06 0.07 -0.01 6 6 0.00 0.00 0.00 0.03 -0.16 0.13 -0.13 -0.01 -0.04 7 1 0.00 0.01 0.00 0.03 0.13 0.09 0.00 -0.13 0.43 8 1 0.00 0.00 -0.01 -0.33 0.11 -0.25 0.28 -0.02 -0.25 9 1 0.00 0.00 0.00 0.01 -0.13 -0.15 -0.15 -0.20 -0.07 10 1 0.00 0.00 0.00 0.01 0.12 -0.14 0.15 -0.20 0.07 11 1 0.00 0.00 -0.01 -0.33 -0.11 -0.25 -0.28 -0.02 0.25 12 1 0.00 -0.01 0.00 0.03 -0.13 0.08 -0.01 -0.13 -0.43 13 6 -0.13 0.00 0.14 -0.03 0.00 -0.03 0.00 -0.01 0.00 14 6 0.01 0.00 0.00 0.01 -0.01 -0.03 0.01 0.01 0.00 15 6 0.01 0.00 0.00 0.01 0.01 -0.03 -0.01 0.01 0.00 16 1 -0.32 0.00 -0.62 -0.02 0.00 0.00 0.00 -0.01 0.00 17 1 -0.01 0.01 0.00 -0.09 -0.26 0.24 0.01 -0.01 0.02 18 1 -0.01 -0.01 0.00 -0.09 0.26 0.24 -0.01 -0.02 -0.02 19 1 0.66 0.00 0.18 -0.06 0.00 -0.03 0.00 -0.01 0.00 20 8 0.03 0.00 -0.04 0.01 -0.01 0.02 0.00 0.00 0.00 21 8 0.03 0.00 -0.04 0.01 0.01 0.02 0.00 0.00 0.00 22 1 0.01 0.01 0.01 0.04 0.24 0.05 -0.15 -0.12 -0.14 23 1 0.01 -0.01 0.01 0.04 -0.24 0.05 0.15 -0.12 0.14 28 29 30 A A A Frequencies -- 1029.7627 1045.1213 1052.9705 Red. masses -- 1.0701 1.8261 2.1230 Frc consts -- 0.6686 1.1752 1.3869 IR Inten -- 0.3726 41.2115 14.0669 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.02 0.02 -0.04 -0.01 0.13 2 6 0.00 0.01 -0.01 0.02 0.00 -0.03 0.08 0.08 -0.11 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 5 6 0.00 0.01 0.01 0.02 0.00 -0.03 -0.08 0.08 0.11 6 6 0.00 0.00 -0.01 0.00 -0.02 0.02 0.04 -0.02 -0.13 7 1 0.01 -0.02 0.00 0.02 -0.03 0.03 0.08 -0.26 0.04 8 1 -0.01 0.01 -0.01 -0.16 0.03 0.01 -0.23 0.12 0.05 9 1 0.00 -0.02 -0.01 0.02 -0.02 -0.03 -0.08 -0.30 -0.21 10 1 0.00 -0.02 0.01 0.02 0.02 -0.03 0.08 -0.30 0.21 11 1 0.01 0.01 0.01 -0.16 -0.03 0.01 0.23 0.12 -0.05 12 1 -0.01 -0.02 0.00 0.02 0.03 0.03 -0.08 -0.25 -0.04 13 6 0.00 0.03 0.00 0.17 0.00 0.14 0.00 -0.04 0.00 14 6 -0.01 0.00 -0.02 0.00 0.03 -0.01 -0.05 -0.01 -0.01 15 6 0.01 0.00 0.02 0.00 -0.03 -0.01 0.05 -0.02 0.01 16 1 0.00 -0.62 0.00 0.14 0.00 0.13 0.00 0.09 0.00 17 1 -0.07 0.06 -0.05 -0.41 0.40 -0.21 0.05 0.01 -0.06 18 1 0.07 0.06 0.05 -0.41 -0.40 -0.22 -0.06 0.01 0.06 19 1 0.00 0.77 0.00 0.16 0.00 0.11 0.00 -0.05 0.00 20 8 0.02 -0.02 -0.02 -0.06 -0.05 -0.04 0.02 0.02 0.02 21 8 -0.02 -0.02 0.02 -0.06 0.05 -0.04 -0.02 0.02 -0.02 22 1 0.01 0.00 0.02 -0.01 0.14 -0.06 0.18 -0.13 0.32 23 1 -0.01 0.00 -0.02 -0.01 -0.14 -0.06 -0.18 -0.13 -0.33 31 32 33 A A A Frequencies -- 1068.6796 1086.3509 1108.8441 Red. masses -- 4.2519 3.3624 1.4943 Frc consts -- 2.8611 2.3379 1.0825 IR Inten -- 1.8298 30.9590 2.3806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 0.01 0.01 0.01 0.05 -0.05 0.04 2 6 0.02 0.03 -0.02 0.00 -0.03 -0.03 -0.01 0.07 -0.02 3 6 0.00 -0.01 0.00 0.01 0.01 0.01 -0.06 0.06 -0.04 4 6 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.06 -0.06 -0.04 5 6 -0.02 0.03 0.02 0.00 0.03 -0.03 -0.01 -0.07 -0.02 6 6 0.02 0.00 -0.03 0.01 -0.01 0.01 0.05 0.05 0.04 7 1 0.02 -0.06 -0.01 0.04 -0.16 0.11 0.07 -0.35 0.31 8 1 -0.03 0.04 0.04 -0.17 0.00 -0.02 0.22 0.05 0.27 9 1 -0.03 -0.08 -0.03 0.01 -0.01 0.00 -0.04 0.01 -0.09 10 1 0.03 -0.08 0.03 0.01 0.01 0.00 -0.04 -0.01 -0.09 11 1 0.04 0.04 -0.04 -0.16 0.00 -0.02 0.22 -0.05 0.27 12 1 -0.02 -0.06 0.01 0.04 0.16 0.11 0.07 0.35 0.31 13 6 0.00 0.22 0.00 -0.12 0.00 -0.11 0.00 0.00 0.00 14 6 0.16 -0.03 0.21 0.15 0.04 0.15 -0.03 0.00 -0.01 15 6 -0.16 -0.03 -0.21 0.15 -0.04 0.14 -0.03 0.00 -0.01 16 1 0.00 -0.36 0.00 -0.12 0.00 -0.16 0.01 0.00 0.02 17 1 0.48 0.09 -0.10 -0.02 0.38 -0.12 0.06 -0.04 -0.01 18 1 -0.48 0.09 0.10 -0.02 -0.38 -0.12 0.06 0.04 -0.01 19 1 0.00 -0.22 0.00 -0.21 0.00 -0.10 0.03 0.00 0.01 20 8 -0.14 -0.05 -0.12 -0.07 0.17 -0.04 0.02 -0.02 0.01 21 8 0.14 -0.05 0.12 -0.06 -0.17 -0.04 0.02 0.02 0.01 22 1 0.04 -0.03 0.08 -0.02 0.31 -0.18 -0.03 0.28 -0.19 23 1 -0.04 -0.03 -0.08 -0.02 -0.31 -0.18 -0.03 -0.28 -0.19 34 35 36 A A A Frequencies -- 1142.5804 1143.5664 1168.6148 Red. masses -- 1.1135 1.4775 2.0582 Frc consts -- 0.8565 1.1384 1.6561 IR Inten -- 1.0345 15.3159 118.7108 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.01 0.01 0.04 -0.05 0.01 -0.03 0.01 2 6 0.01 0.00 -0.02 -0.05 -0.06 0.06 -0.01 -0.01 -0.02 3 6 0.00 0.00 0.00 0.05 -0.04 0.02 0.02 -0.01 0.01 4 6 0.00 0.00 0.00 0.05 0.04 0.02 0.02 0.01 0.01 5 6 -0.01 0.00 0.02 -0.05 0.06 0.06 -0.01 0.01 -0.02 6 6 -0.07 0.00 0.01 0.01 -0.04 -0.05 0.01 0.03 0.01 7 1 -0.07 0.41 -0.13 0.05 -0.22 0.13 -0.01 0.02 -0.02 8 1 -0.05 0.00 -0.08 -0.13 -0.07 -0.36 0.03 -0.02 0.02 9 1 0.01 0.02 0.01 0.06 0.11 0.12 -0.13 -0.30 -0.08 10 1 -0.01 0.02 -0.01 0.06 -0.11 0.12 -0.13 0.30 -0.08 11 1 0.05 0.00 0.09 -0.13 0.07 -0.35 0.03 0.02 0.02 12 1 0.07 0.41 0.13 0.05 0.22 0.13 -0.01 -0.02 -0.02 13 6 0.00 0.00 0.00 0.01 0.00 0.01 0.11 0.00 0.09 14 6 0.00 0.00 0.00 -0.05 0.00 -0.01 0.05 0.00 0.06 15 6 0.00 0.00 0.00 -0.05 0.00 -0.01 0.05 0.00 0.06 16 1 0.00 -0.01 0.00 0.01 0.00 0.03 0.03 0.00 -0.05 17 1 0.00 0.02 -0.02 0.16 -0.06 -0.02 0.44 -0.33 0.20 18 1 -0.01 0.02 0.02 0.16 0.06 -0.02 0.44 0.33 0.20 19 1 0.00 0.00 0.00 0.04 0.00 0.01 -0.04 0.00 0.03 20 8 0.00 0.00 0.00 0.02 -0.03 0.01 -0.11 -0.04 -0.09 21 8 0.00 0.00 0.00 0.02 0.03 0.01 -0.11 0.04 -0.09 22 1 0.01 -0.51 0.20 -0.11 0.33 -0.28 -0.01 0.04 -0.03 23 1 -0.01 -0.50 -0.19 -0.11 -0.33 -0.29 -0.01 -0.04 -0.03 37 38 39 A A A Frequencies -- 1173.5881 1189.6980 1192.1890 Red. masses -- 1.3210 1.0305 1.3216 Frc consts -- 1.0720 0.8593 1.1067 IR Inten -- 54.9003 0.2395 0.7276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 2 6 0.02 0.03 0.01 0.02 0.01 0.01 0.00 0.00 0.00 3 6 -0.04 0.04 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 4 6 -0.04 -0.04 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 0.02 -0.03 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.05 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 7 1 0.00 -0.01 0.02 -0.04 0.18 -0.06 -0.01 0.01 0.00 8 1 0.00 0.04 0.04 0.30 0.01 0.49 -0.01 0.00 -0.02 9 1 0.25 0.60 0.17 -0.13 -0.31 -0.11 0.00 0.00 0.00 10 1 0.25 -0.60 0.17 0.13 -0.31 0.11 0.00 0.00 0.00 11 1 0.00 -0.04 0.04 -0.30 0.01 -0.49 0.01 0.00 0.02 12 1 0.00 0.01 0.02 0.04 0.18 0.06 0.01 0.01 0.00 13 6 0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.03 0.00 14 6 0.03 -0.01 0.02 0.00 0.00 0.00 -0.05 0.06 -0.04 15 6 0.03 0.01 0.02 0.00 0.00 0.00 0.05 0.06 0.04 16 1 0.01 0.00 -0.03 0.00 0.01 0.00 0.00 0.38 0.00 17 1 0.10 -0.10 0.08 -0.01 -0.01 0.01 0.38 -0.39 0.22 18 1 0.10 0.10 0.08 0.01 -0.01 -0.01 -0.38 -0.39 -0.22 19 1 -0.02 0.00 0.01 0.00 0.02 0.00 0.00 0.38 0.00 20 8 -0.04 -0.01 -0.03 0.00 0.00 0.00 -0.03 -0.05 -0.03 21 8 -0.04 0.01 -0.03 0.00 0.00 0.00 0.03 -0.05 0.03 22 1 0.03 -0.06 0.07 0.00 0.05 -0.03 0.02 -0.01 0.01 23 1 0.03 0.06 0.07 0.00 0.05 0.03 -0.02 -0.01 -0.01 40 41 42 A A A Frequencies -- 1201.3559 1271.8216 1282.0673 Red. masses -- 1.0819 1.1163 1.3943 Frc consts -- 0.9200 1.0638 1.3503 IR Inten -- 8.0389 15.4846 2.9514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 -0.02 -0.03 -0.06 0.00 0.12 -0.01 2 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.02 3 6 0.01 0.03 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 4 6 0.01 -0.03 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 5 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.02 6 6 0.00 -0.04 0.01 0.02 -0.03 0.06 0.00 -0.12 -0.01 7 1 -0.04 0.37 -0.29 -0.24 0.19 0.41 0.19 -0.29 -0.17 8 1 0.14 0.00 0.28 -0.02 0.00 -0.04 0.08 -0.01 0.20 9 1 0.02 0.05 0.03 0.00 0.00 0.00 -0.06 -0.11 -0.04 10 1 0.02 -0.05 0.03 0.00 0.00 0.00 -0.06 0.11 -0.04 11 1 0.14 0.00 0.28 0.02 0.00 0.04 0.08 0.01 0.20 12 1 -0.04 -0.37 -0.29 0.24 0.19 -0.41 0.19 0.29 -0.17 13 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 14 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 15 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.01 16 1 0.00 0.00 -0.01 0.00 -0.06 0.00 0.10 0.00 0.38 17 1 0.06 0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 18 1 0.06 -0.01 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 19 1 -0.01 0.00 0.00 0.00 -0.06 0.00 0.39 0.00 0.03 20 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 21 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 22 1 -0.11 0.32 -0.23 0.38 0.18 0.23 -0.23 -0.24 -0.08 23 1 -0.11 -0.32 -0.23 -0.38 0.18 -0.23 -0.23 0.24 -0.07 43 44 45 A A A Frequencies -- 1284.7735 1287.6796 1301.6409 Red. masses -- 1.5389 1.1851 1.5577 Frc consts -- 1.4967 1.1577 1.5550 IR Inten -- 5.0424 36.5661 5.4422 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 0.06 -0.02 0.04 -0.07 0.00 0.01 0.00 2 6 -0.01 0.03 -0.04 0.00 -0.02 0.02 -0.01 0.01 -0.02 3 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 4 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.02 0.01 5 6 -0.01 -0.03 -0.04 0.00 0.02 0.02 0.01 0.01 0.02 6 6 0.01 0.12 0.06 -0.02 -0.04 -0.07 0.00 0.01 0.00 7 1 0.00 0.09 -0.15 -0.19 0.18 0.34 -0.02 -0.02 0.09 8 1 -0.11 0.02 -0.23 0.05 -0.01 0.12 0.05 0.01 0.09 9 1 0.07 0.14 0.05 -0.03 -0.07 -0.02 0.06 0.13 0.05 10 1 0.07 -0.14 0.05 -0.03 0.07 -0.02 -0.06 0.13 -0.05 11 1 -0.11 -0.02 -0.23 0.05 0.01 0.12 -0.05 0.01 -0.09 12 1 0.00 -0.09 -0.15 -0.19 -0.18 0.34 0.02 -0.02 -0.09 13 6 -0.06 0.00 -0.05 -0.03 0.00 -0.03 0.00 -0.14 0.00 14 6 0.01 0.01 0.01 0.01 0.00 0.01 0.06 -0.05 0.05 15 6 0.01 -0.01 0.01 0.01 0.00 0.01 -0.06 -0.05 -0.05 16 1 0.15 0.00 0.56 0.10 0.00 0.35 0.00 0.64 0.00 17 1 0.03 -0.01 0.02 0.02 -0.01 0.01 -0.11 0.15 -0.09 18 1 0.03 0.01 0.02 0.02 0.01 0.01 0.11 0.15 0.09 19 1 0.58 0.00 0.04 0.36 0.00 0.02 0.00 0.61 0.00 20 8 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.05 0.04 -0.03 21 8 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.05 0.04 0.03 22 1 -0.07 0.03 -0.08 0.30 0.18 0.18 0.05 -0.02 0.05 23 1 -0.07 -0.03 -0.08 0.30 -0.18 0.18 -0.05 -0.02 -0.05 46 47 48 A A A Frequencies -- 1305.0319 1346.7377 1384.7575 Red. masses -- 1.3363 1.8657 4.6624 Frc consts -- 1.3409 1.9937 5.2675 IR Inten -- 0.2855 20.1905 28.2975 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 -0.04 0.11 -0.13 -0.01 0.03 0.03 2 6 -0.04 0.02 -0.07 0.03 -0.05 0.07 -0.01 -0.08 -0.15 3 6 -0.03 -0.06 -0.02 0.01 0.03 0.00 0.07 0.16 0.06 4 6 0.03 -0.06 0.02 -0.01 0.03 0.00 0.07 -0.16 0.06 5 6 0.04 0.02 0.07 -0.03 -0.05 -0.07 -0.01 0.08 -0.15 6 6 -0.01 0.04 0.00 0.04 0.11 0.13 -0.01 -0.03 0.03 7 1 0.03 -0.16 0.13 0.09 -0.42 0.17 0.01 -0.13 0.12 8 1 0.21 0.01 0.33 -0.02 -0.03 0.01 -0.19 -0.02 0.08 9 1 0.20 0.41 0.15 -0.10 -0.20 -0.07 -0.02 0.06 0.07 10 1 -0.19 0.41 -0.15 0.10 -0.20 0.07 -0.02 -0.06 0.07 11 1 -0.21 0.01 -0.33 0.02 -0.03 -0.01 -0.19 0.02 0.08 12 1 -0.03 -0.16 -0.13 -0.09 -0.42 -0.17 0.01 0.13 0.12 13 6 0.00 0.03 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 14 6 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.10 0.30 0.02 15 6 0.02 0.01 0.01 0.00 0.00 0.00 -0.10 -0.30 0.02 16 1 0.00 -0.16 0.00 0.00 0.01 0.00 -0.03 0.00 -0.03 17 1 0.04 -0.04 0.02 -0.01 0.00 0.01 0.38 0.11 0.02 18 1 -0.04 -0.04 -0.02 0.01 0.00 -0.01 0.38 -0.11 0.02 19 1 0.00 -0.15 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 20 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.03 -0.03 0.01 21 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.03 0.03 0.01 22 1 0.03 -0.16 0.10 0.01 -0.39 0.19 0.09 -0.22 0.21 23 1 -0.03 -0.16 -0.10 -0.01 -0.39 -0.19 0.09 0.22 0.21 49 50 51 A A A Frequencies -- 1443.8486 1549.3707 1598.3036 Red. masses -- 3.5463 8.6818 7.9382 Frc consts -- 4.3558 12.2792 11.9478 IR Inten -- 2.2888 20.7682 6.8995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.04 0.00 -0.02 -0.02 -0.02 -0.01 -0.05 2 6 0.14 0.01 0.18 0.12 0.13 0.16 0.24 0.15 0.28 3 6 -0.07 0.23 -0.07 -0.14 -0.35 -0.12 -0.26 -0.19 -0.23 4 6 -0.07 -0.23 -0.07 -0.14 0.35 -0.11 0.26 -0.19 0.23 5 6 0.14 -0.01 0.18 0.12 -0.13 0.16 -0.24 0.15 -0.28 6 6 -0.02 0.01 -0.04 0.00 0.02 -0.02 0.02 -0.01 0.05 7 1 -0.01 0.13 -0.15 0.01 0.10 -0.11 0.02 0.10 -0.16 8 1 -0.27 0.06 -0.35 0.07 0.09 0.09 -0.03 0.15 -0.10 9 1 -0.23 -0.19 -0.20 0.02 -0.04 -0.06 0.06 0.32 0.00 10 1 -0.23 0.19 -0.20 0.02 0.04 -0.06 -0.06 0.32 0.00 11 1 -0.27 -0.06 -0.35 0.07 -0.09 0.09 0.03 0.15 0.10 12 1 -0.01 -0.13 -0.15 0.01 -0.10 -0.11 -0.02 0.10 0.16 13 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 14 6 0.00 0.03 0.00 0.01 0.37 -0.02 -0.01 -0.01 0.01 15 6 0.00 -0.03 0.00 0.01 -0.37 -0.02 0.01 -0.01 -0.01 16 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 17 1 0.04 0.00 0.01 0.16 0.09 0.22 -0.01 0.01 -0.02 18 1 0.04 0.00 0.01 0.16 -0.09 0.22 0.00 0.01 0.02 19 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 22 1 -0.03 0.08 -0.07 -0.04 0.10 -0.09 -0.04 0.05 -0.05 23 1 -0.03 -0.08 -0.07 -0.04 -0.10 -0.09 0.04 0.05 0.06 52 53 54 A A A Frequencies -- 2651.0583 2657.0454 2673.2208 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4668 4.5559 4.5880 IR Inten -- 0.1840 25.8988 76.3214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.01 0.00 0.00 0.00 0.06 0.00 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.05 0.00 -0.01 0.00 0.00 0.00 0.06 0.00 -0.02 7 1 0.43 0.18 0.16 0.02 0.01 0.01 -0.43 -0.18 -0.16 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 1 -0.43 0.18 -0.16 0.02 -0.01 0.01 -0.43 0.18 -0.16 13 6 0.00 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.64 0.00 0.17 -0.05 0.00 0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.05 0.00 0.74 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.31 -0.17 -0.36 0.01 0.00 -0.01 -0.30 0.18 0.36 23 1 -0.31 -0.18 0.36 0.01 0.00 -0.01 -0.30 -0.18 0.36 55 56 57 A A A Frequencies -- 2697.1534 2732.6501 2733.9102 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6335 4.6051 IR Inten -- 30.3701 9.0490 43.2447 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.03 0.03 -0.01 -0.02 -0.03 2 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 6 6 0.00 0.00 0.00 -0.01 0.03 -0.03 -0.01 0.02 -0.03 7 1 -0.01 0.00 0.00 -0.44 -0.17 -0.13 0.45 0.17 0.13 8 1 0.00 0.00 0.00 0.02 0.13 -0.01 -0.02 -0.13 0.01 9 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.01 10 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 11 1 0.00 0.00 0.00 -0.02 0.13 0.01 -0.02 0.12 0.01 12 1 -0.01 0.00 0.00 0.45 -0.17 0.14 0.44 -0.17 0.13 13 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.70 0.00 -0.23 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.01 18 1 0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 19 1 -0.09 0.00 0.66 0.00 0.00 0.00 0.00 0.00 -0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.01 0.02 0.32 -0.15 -0.33 -0.32 0.16 0.33 23 1 -0.02 -0.01 0.02 -0.32 -0.16 0.33 -0.32 -0.15 0.33 58 59 60 A A A Frequencies -- 2737.3226 2741.4506 2747.4970 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7246 4.7445 4.7794 IR Inten -- 32.1079 38.7088 176.4100 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 -0.01 -0.02 0.00 3 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 4 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 -0.02 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.10 0.04 0.03 0.09 0.03 0.03 0.02 0.01 0.01 8 1 0.10 0.63 -0.05 0.10 0.64 -0.06 0.04 0.24 -0.02 9 1 0.08 -0.07 0.10 0.07 -0.06 0.08 0.04 -0.03 0.04 10 1 -0.08 -0.07 -0.09 0.07 0.07 0.09 -0.04 -0.03 -0.04 11 1 -0.10 0.61 0.05 0.11 -0.65 -0.06 -0.04 0.23 0.02 12 1 -0.09 0.03 -0.03 0.09 -0.03 0.03 -0.02 0.01 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.04 -0.03 15 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.04 0.03 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.06 -0.16 -0.17 0.05 0.13 0.13 0.17 0.43 0.46 18 1 0.07 -0.16 0.17 0.05 -0.12 0.13 -0.18 0.44 -0.47 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.06 0.03 0.06 -0.05 0.02 0.05 -0.01 0.01 0.01 23 1 0.05 0.03 -0.06 -0.05 -0.02 0.05 0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 2752.6064 2759.1079 2770.1345 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8237 4.7988 4.8727 IR Inten -- 80.5726 75.1639 144.4902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.01 0.00 0.01 -0.03 0.03 -0.03 -0.03 0.02 -0.04 4 6 0.01 0.00 0.01 0.03 0.03 0.03 -0.03 -0.02 -0.04 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.01 -0.01 8 1 -0.02 -0.15 0.01 -0.03 -0.15 0.01 -0.03 -0.16 0.01 9 1 -0.10 0.09 -0.12 0.38 -0.34 0.46 0.37 -0.34 0.44 10 1 -0.10 -0.09 -0.12 -0.38 -0.34 -0.46 0.37 0.34 0.44 11 1 -0.02 0.15 0.01 0.03 -0.15 -0.01 -0.03 0.16 0.01 12 1 -0.02 0.01 -0.01 0.01 0.00 0.00 -0.03 0.01 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 15 6 -0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 16 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 0.18 0.45 0.48 0.00 -0.01 -0.01 0.04 0.09 0.10 18 1 0.17 -0.43 0.46 0.00 -0.01 0.01 0.04 -0.09 0.10 19 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 23 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.865451643.946481763.82873 X 0.99984 0.00000 0.01798 Y 0.00001 1.00000 -0.00020 Z -0.01798 0.00020 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04911 Rotational constants (GHZ): 1.90000 1.09781 1.02320 1 imaginary frequencies ignored. Zero-point vibrational energy 469170.1 (Joules/Mol) 112.13435 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.56 160.81 239.57 299.05 308.62 (Kelvin) 326.33 371.85 514.82 651.07 745.09 803.10 822.74 1001.85 1108.62 1110.80 1140.14 1193.39 1235.75 1238.30 1342.80 1360.87 1378.17 1407.43 1419.96 1440.22 1450.64 1481.60 1503.69 1514.99 1537.59 1563.01 1595.38 1643.92 1645.34 1681.37 1688.53 1711.71 1715.29 1728.48 1829.87 1844.61 1848.50 1852.68 1872.77 1877.65 1937.65 1992.35 2077.37 2229.20 2299.60 3814.28 3822.89 3846.16 3880.60 3931.67 3933.48 3938.39 3944.33 3953.03 3960.38 3969.74 3985.60 Zero-point correction= 0.178697 (Hartree/Particle) Thermal correction to Energy= 0.188135 Thermal correction to Enthalpy= 0.189079 Thermal correction to Gibbs Free Energy= 0.144336 Sum of electronic and zero-point Energies= 0.173264 Sum of electronic and thermal Energies= 0.182702 Sum of electronic and thermal Enthalpies= 0.183646 Sum of electronic and thermal Free Energies= 0.138903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.056 37.563 94.169 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.801 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.238 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.062 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.748 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.527 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407522D-66 -66.389849 -152.868276 Total V=0 0.638412D+16 15.805101 36.392589 Vib (Bot) 0.930513D-80 -80.031277 -184.278826 Vib (Bot) 1 0.226541D+01 0.355147 0.817755 Vib (Bot) 2 0.183176D+01 0.262868 0.605275 Vib (Bot) 3 0.121167D+01 0.083384 0.191998 Vib (Bot) 4 0.956387D+00 -0.019366 -0.044593 Vib (Bot) 5 0.924243D+00 -0.034214 -0.078781 Vib (Bot) 6 0.869593D+00 -0.060684 -0.139730 Vib (Bot) 7 0.752094D+00 -0.123728 -0.284894 Vib (Bot) 8 0.512986D+00 -0.289895 -0.667507 Vib (Bot) 9 0.378188D+00 -0.422292 -0.972364 Vib (Bot) 10 0.312303D+00 -0.505424 -1.163781 Vib (Bot) 11 0.278938D+00 -0.554492 -1.276765 Vib (Bot) 12 0.268654D+00 -0.570807 -1.314331 Vib (V=0) 0.145771D+03 2.163672 4.982039 Vib (V=0) 1 0.281993D+01 0.450238 1.036712 Vib (V=0) 2 0.239877D+01 0.379989 0.874956 Vib (V=0) 3 0.181078D+01 0.257865 0.593757 Vib (V=0) 4 0.157920D+01 0.198437 0.456919 Vib (V=0) 5 0.155082D+01 0.190562 0.438784 Vib (V=0) 6 0.150309D+01 0.176985 0.407524 Vib (V=0) 7 0.140313D+01 0.147098 0.338706 Vib (V=0) 8 0.121635D+01 0.085058 0.195853 Vib (V=0) 9 0.112692D+01 0.051892 0.119486 Vib (V=0) 10 0.108952D+01 0.037235 0.085737 Vib (V=0) 11 0.107254D+01 0.030415 0.070033 Vib (V=0) 12 0.106760D+01 0.028410 0.065417 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594086D+06 5.773850 13.294780 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000038 0.000001401 -0.000001899 2 6 -0.000018435 -0.000008378 -0.000002232 3 6 0.000006759 0.000025854 0.000014500 4 6 -0.000004892 -0.000016135 -0.000000262 5 6 0.000011267 0.000004279 -0.000009864 6 6 0.000000528 0.000000973 0.000002480 7 1 -0.000000806 0.000000630 0.000001226 8 1 0.000005263 -0.000003420 -0.000004074 9 1 0.000001022 0.000000011 -0.000001634 10 1 0.000000300 -0.000000152 -0.000000571 11 1 -0.000000909 -0.000002324 0.000000277 12 1 0.000000293 -0.000000243 -0.000001008 13 6 0.000000085 -0.000003421 -0.000002661 14 6 -0.000002331 0.000010412 0.000011490 15 6 0.000004417 -0.000010843 -0.000016092 16 1 -0.000000105 -0.000000012 -0.000000423 17 1 -0.000004496 0.000001857 -0.000001857 18 1 0.000005640 0.000001113 0.000010470 19 1 0.000000585 0.000000043 0.000000113 20 8 0.000006613 -0.000000222 0.000007023 21 8 -0.000009689 -0.000001221 -0.000004599 22 1 -0.000001796 -0.000000479 -0.000001030 23 1 0.000000648 0.000000278 0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025854 RMS 0.000006589 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015934 RMS 0.000002541 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08741 0.00102 0.00259 0.00421 0.00433 Eigenvalues --- 0.00721 0.00911 0.01041 0.01272 0.01339 Eigenvalues --- 0.01622 0.01931 0.01947 0.02055 0.02651 Eigenvalues --- 0.02733 0.02743 0.02947 0.03192 0.03441 Eigenvalues --- 0.03940 0.04990 0.05157 0.05322 0.05686 Eigenvalues --- 0.06136 0.06298 0.06624 0.06839 0.07190 Eigenvalues --- 0.07395 0.08548 0.08943 0.09011 0.10221 Eigenvalues --- 0.10251 0.10410 0.11442 0.13837 0.19708 Eigenvalues --- 0.22014 0.23072 0.23770 0.23948 0.24312 Eigenvalues --- 0.25062 0.25115 0.25161 0.25633 0.26577 Eigenvalues --- 0.26887 0.27569 0.28408 0.30884 0.31733 Eigenvalues --- 0.32677 0.33748 0.34378 0.37134 0.42059 Eigenvalues --- 0.48736 0.49871 0.58137 Eigenvectors required to have negative eigenvalues: R15 R7 D78 D76 D80 1 0.52711 0.47137 -0.19268 -0.19061 0.17129 D84 D74 R24 R16 A52 1 0.17118 0.16516 -0.16086 0.16071 0.15402 Angle between quadratic step and forces= 75.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023446 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84870 0.00000 0.00000 -0.00006 -0.00006 2.84863 R2 2.91200 0.00000 0.00000 0.00000 0.00000 2.91200 R3 2.09493 0.00000 0.00000 0.00000 0.00000 2.09494 R4 2.09783 0.00000 0.00000 0.00001 0.00001 2.09784 R5 2.62809 -0.00002 0.00000 -0.00012 -0.00012 2.62797 R6 2.05904 0.00000 0.00000 -0.00004 -0.00004 2.05901 R7 4.05093 0.00001 0.00000 0.00156 0.00156 4.05249 R8 4.46220 0.00000 0.00000 0.00036 0.00036 4.46256 R9 2.65754 0.00001 0.00000 0.00004 0.00004 2.65757 R10 2.05099 0.00000 0.00000 0.00002 0.00002 2.05101 R11 2.62788 0.00000 0.00000 0.00009 0.00009 2.62797 R12 2.05103 0.00000 0.00000 -0.00002 -0.00002 2.05101 R13 2.84856 0.00000 0.00000 0.00007 0.00007 2.84863 R14 2.05896 0.00000 0.00000 0.00004 0.00004 2.05901 R15 4.05417 0.00000 0.00000 -0.00168 -0.00168 4.05249 R16 4.46311 0.00000 0.00000 -0.00055 -0.00055 4.46256 R17 2.09495 0.00000 0.00000 -0.00001 -0.00001 2.09494 R18 2.09785 0.00000 0.00000 -0.00001 -0.00001 2.09784 R19 4.55904 0.00000 0.00000 0.00020 0.00020 4.55924 R20 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R21 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 R22 2.74464 -0.00001 0.00000 -0.00006 -0.00006 2.74458 R23 2.74454 0.00000 0.00000 0.00005 0.00005 2.74458 R24 2.64727 -0.00001 0.00000 -0.00003 -0.00003 2.64724 R25 2.02842 0.00000 0.00000 0.00007 0.00006 2.02848 R26 2.66886 0.00001 0.00000 0.00015 0.00015 2.66901 R27 2.02856 -0.00001 0.00000 -0.00008 -0.00008 2.02848 R28 2.66915 -0.00001 0.00000 -0.00014 -0.00014 2.66901 A1 1.96887 0.00000 0.00000 -0.00001 -0.00001 1.96886 A2 1.91819 0.00000 0.00000 0.00000 0.00000 1.91820 A3 1.88375 0.00000 0.00000 0.00000 0.00000 1.88375 A4 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A5 1.91229 0.00000 0.00000 -0.00001 -0.00001 1.91228 A6 1.84594 0.00000 0.00000 0.00001 0.00001 1.84595 A7 2.09754 0.00000 0.00000 0.00011 0.00011 2.09765 A8 2.00361 0.00000 0.00000 0.00007 0.00007 2.00368 A9 1.69742 0.00000 0.00000 -0.00031 -0.00031 1.69711 A10 2.14610 0.00000 0.00000 -0.00040 -0.00040 2.14570 A11 2.10629 0.00000 0.00000 0.00007 0.00007 2.10636 A12 1.66927 0.00000 0.00000 -0.00025 -0.00025 1.66902 A13 1.54345 0.00000 0.00000 -0.00014 -0.00014 1.54331 A14 1.71097 0.00000 0.00000 -0.00007 -0.00007 1.71090 A15 2.05846 0.00000 0.00000 0.00004 0.00004 2.05849 A16 2.11453 0.00000 0.00000 0.00001 0.00001 2.11454 A17 2.09703 0.00000 0.00000 -0.00005 -0.00005 2.09698 A18 2.05856 0.00000 0.00000 -0.00007 -0.00007 2.05849 A19 2.09695 0.00000 0.00000 0.00003 0.00003 2.09698 A20 2.11452 0.00000 0.00000 0.00002 0.00002 2.11454 A21 2.09779 0.00000 0.00000 -0.00014 -0.00014 2.09765 A22 2.10642 0.00000 0.00000 -0.00006 -0.00006 2.10636 A23 1.66865 0.00000 0.00000 0.00037 0.00037 1.66902 A24 1.54303 0.00000 0.00000 0.00028 0.00028 1.54331 A25 2.00374 0.00000 0.00000 -0.00006 -0.00006 2.00368 A26 1.69678 0.00000 0.00000 0.00033 0.00033 1.69711 A27 2.14528 0.00000 0.00000 0.00042 0.00042 2.14570 A28 1.71096 0.00000 0.00000 -0.00006 -0.00006 1.71090 A29 1.38661 0.00000 0.00000 -0.00009 -0.00009 1.38652 A30 1.96888 0.00000 0.00000 -0.00002 -0.00002 1.96886 A31 1.93014 0.00000 0.00000 0.00001 0.00001 1.93016 A32 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A33 1.91819 0.00000 0.00000 0.00001 0.00001 1.91820 A34 1.88376 0.00000 0.00000 -0.00001 -0.00001 1.88375 A35 1.84594 0.00000 0.00000 0.00001 0.00001 1.84595 A36 2.02284 0.00000 0.00000 0.00000 0.00000 2.02283 A37 1.88853 0.00000 0.00000 0.00002 0.00002 1.88855 A38 1.88856 0.00000 0.00000 -0.00002 -0.00002 1.88855 A39 1.89784 0.00000 0.00000 0.00003 0.00003 1.89787 A40 1.89791 0.00000 0.00000 -0.00003 -0.00003 1.89787 A41 1.86179 0.00000 0.00000 0.00000 0.00000 1.86179 A42 1.88066 0.00000 0.00000 0.00023 0.00023 1.88089 A43 1.79120 0.00000 0.00000 0.00005 0.00005 1.79125 A44 2.30146 0.00000 0.00000 -0.00028 -0.00028 2.30118 A45 1.90606 0.00000 0.00000 -0.00008 -0.00008 1.90598 A46 1.94105 0.00000 0.00000 -0.00009 -0.00009 1.94096 A47 1.88112 0.00000 0.00000 -0.00023 -0.00023 1.88089 A48 1.79134 0.00000 0.00000 -0.00008 -0.00008 1.79125 A49 2.30082 0.00001 0.00000 0.00035 0.00035 2.30118 A50 1.90590 0.00000 0.00000 0.00009 0.00009 1.90598 A51 1.94091 0.00000 0.00000 0.00005 0.00005 1.94096 A52 1.46683 0.00000 0.00000 0.00059 0.00059 1.46742 A53 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A54 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 D1 0.58716 0.00000 0.00000 -0.00032 -0.00032 0.58683 D2 -2.95989 0.00000 0.00000 0.00035 0.00035 -2.95954 D3 -1.17346 0.00000 0.00000 0.00014 0.00014 -1.17332 D4 -1.32994 0.00000 0.00000 0.00013 0.00013 -1.32982 D5 2.74993 0.00000 0.00000 -0.00032 -0.00032 2.74961 D6 -0.79711 0.00000 0.00000 0.00035 0.00035 -0.79676 D7 0.98932 0.00000 0.00000 0.00014 0.00014 0.98945 D8 0.83284 0.00000 0.00000 0.00013 0.00013 0.83296 D9 -1.52807 0.00000 0.00000 -0.00031 -0.00031 -1.52837 D10 1.20807 0.00000 0.00000 0.00037 0.00037 1.20844 D11 2.99451 0.00000 0.00000 0.00015 0.00015 2.99466 D12 2.83802 0.00000 0.00000 0.00014 0.00014 2.83816 D13 -0.00043 0.00000 0.00000 0.00044 0.00044 0.00000 D14 2.15573 0.00000 0.00000 0.00044 0.00044 2.15617 D15 -2.09937 0.00000 0.00000 0.00046 0.00046 -2.09891 D16 -2.15660 0.00000 0.00000 0.00043 0.00043 -2.15617 D17 -0.00044 0.00000 0.00000 0.00044 0.00044 0.00000 D18 2.02765 0.00000 0.00000 0.00045 0.00045 2.02810 D19 2.09849 0.00000 0.00000 0.00043 0.00043 2.09891 D20 -2.02853 0.00000 0.00000 0.00043 0.00043 -2.02810 D21 -0.00045 0.00000 0.00000 0.00045 0.00045 0.00000 D22 -0.61626 0.00000 0.00000 0.00024 0.00024 -0.61602 D23 2.69876 0.00000 0.00000 0.00025 0.00025 2.69900 D24 2.95475 0.00000 0.00000 -0.00048 -0.00048 2.95427 D25 -0.01342 0.00000 0.00000 -0.00047 -0.00047 -0.01389 D26 1.16024 0.00000 0.00000 -0.00026 -0.00026 1.15998 D27 -1.80793 0.00000 0.00000 -0.00025 -0.00025 -1.80818 D28 1.61532 0.00000 0.00000 -0.00031 -0.00031 1.61501 D29 -1.35285 0.00000 0.00000 -0.00030 -0.00030 -1.35315 D30 1.10286 0.00000 0.00000 0.00004 0.00004 1.10290 D31 -0.90781 0.00000 0.00000 0.00007 0.00007 -0.90774 D32 -1.01692 0.00000 0.00000 0.00004 0.00004 -1.01688 D33 -3.02759 0.00000 0.00000 0.00007 0.00007 -3.02752 D34 3.13479 0.00000 0.00000 0.00003 0.00003 3.13482 D35 1.12412 0.00000 0.00000 0.00006 0.00006 1.12418 D36 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D37 -2.96978 0.00000 0.00000 -0.00019 -0.00019 -2.96997 D38 2.97027 0.00000 0.00000 -0.00030 -0.00030 2.96997 D39 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D40 0.61563 0.00000 0.00000 0.00039 0.00039 0.61602 D41 -2.95393 0.00000 0.00000 -0.00034 -0.00034 -2.95427 D42 -1.15978 0.00000 0.00000 -0.00019 -0.00020 -1.15998 D43 -1.61474 0.00000 0.00000 -0.00027 -0.00027 -1.61501 D44 -2.69928 0.00000 0.00000 0.00028 0.00028 -2.69900 D45 0.01433 0.00000 0.00000 -0.00045 -0.00045 0.01389 D46 1.80848 0.00000 0.00000 -0.00030 -0.00030 1.80818 D47 1.35353 0.00000 0.00000 -0.00037 -0.00037 1.35315 D48 -0.58636 0.00000 0.00000 -0.00047 -0.00047 -0.58683 D49 -2.74913 0.00000 0.00000 -0.00048 -0.00048 -2.74961 D50 1.52886 0.00000 0.00000 -0.00048 -0.00048 1.52837 D51 2.95932 0.00000 0.00000 0.00022 0.00022 2.95954 D52 0.79655 0.00000 0.00000 0.00021 0.00021 0.79676 D53 -1.20864 0.00000 0.00000 0.00020 0.00020 -1.20844 D54 1.17319 0.00000 0.00000 0.00013 0.00013 1.17332 D55 -0.98958 0.00000 0.00000 0.00012 0.00012 -0.98945 D56 -2.99478 0.00000 0.00000 0.00012 0.00012 -2.99466 D57 1.32965 0.00000 0.00000 0.00017 0.00017 1.32982 D58 -0.83312 0.00000 0.00000 0.00016 0.00016 -0.83296 D59 -2.83832 0.00000 0.00000 0.00015 0.00015 -2.83816 D60 1.01686 0.00000 0.00000 0.00002 0.00002 1.01688 D61 3.02748 0.00000 0.00000 0.00005 0.00005 3.02752 D62 -1.10292 0.00000 0.00000 0.00002 0.00002 -1.10290 D63 0.90769 0.00000 0.00000 0.00005 0.00005 0.90774 D64 -3.13485 0.00000 0.00000 0.00003 0.00003 -3.13482 D65 -1.12423 0.00000 0.00000 0.00005 0.00005 -1.12418 D66 0.73459 0.00000 0.00000 0.00010 0.00010 0.73470 D67 -2.08573 0.00000 0.00000 0.00007 0.00007 -2.08566 D68 1.98675 0.00000 0.00000 0.00004 0.00004 1.98680 D69 -0.05729 0.00000 0.00000 0.00007 0.00007 -0.05722 D70 2.08591 0.00000 0.00000 -0.00025 -0.00025 2.08566 D71 -1.98651 0.00000 0.00000 -0.00028 -0.00028 -1.98680 D72 0.05748 0.00000 0.00000 -0.00026 -0.00026 0.05722 D73 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D74 -1.80733 0.00000 0.00000 0.00079 0.00079 -1.80654 D75 1.93366 0.00000 0.00000 -0.00019 -0.00019 1.93347 D76 1.80577 0.00000 0.00000 0.00077 0.00077 1.80654 D77 -0.00158 0.00000 0.00000 0.00158 0.00158 0.00000 D78 -2.54377 0.00000 0.00000 0.00060 0.00060 -2.54317 D79 -1.93331 0.00000 0.00000 -0.00016 -0.00016 -1.93347 D80 2.54252 0.00000 0.00000 0.00065 0.00065 2.54317 D81 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D82 -1.95612 0.00000 0.00000 -0.00009 -0.00009 -1.95621 D83 0.03601 0.00000 0.00000 0.00016 0.00016 0.03617 D84 2.71149 0.00000 0.00000 -0.00064 -0.00064 2.71085 D85 2.29119 0.00000 0.00000 -0.00080 -0.00080 2.29040 D86 -1.45869 0.00000 0.00000 0.00021 0.00021 -1.45848 D87 1.95611 0.00000 0.00000 0.00011 0.00011 1.95621 D88 -0.03653 0.00000 0.00000 0.00037 0.00037 -0.03617 D89 -2.71034 0.00000 0.00000 -0.00051 -0.00051 -2.71085 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000933 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-1.865805D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5075 -DE/DX = 0.0 ! ! R2 R(1,6) 1.541 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1086 -DE/DX = 0.0 ! ! R4 R(1,22) 1.1101 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3907 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R7 R(2,15) 2.1437 -DE/DX = 0.0 ! ! R8 R(2,18) 2.3613 -DE/DX = 0.0 ! ! R9 R(3,4) 1.4063 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0853 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3906 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0854 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5074 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0896 -DE/DX = 0.0 ! ! R15 R(5,14) 2.1454 -DE/DX = 0.0 ! ! R16 R(5,17) 2.3618 -DE/DX = 0.0 ! ! R17 R(6,12) 1.1086 -DE/DX = 0.0 ! ! R18 R(6,23) 1.1101 -DE/DX = 0.0 ! ! R19 R(8,18) 2.4125 -DE/DX = 0.0 ! ! R20 R(13,16) 1.0982 -DE/DX = 0.0 ! ! R21 R(13,19) 1.0976 -DE/DX = 0.0 ! ! R22 R(13,20) 1.4524 -DE/DX = 0.0 ! ! R23 R(13,21) 1.4523 -DE/DX = 0.0 ! ! R24 R(14,15) 1.4009 -DE/DX = 0.0 ! ! R25 R(14,17) 1.0734 -DE/DX = 0.0 ! ! R26 R(14,20) 1.4123 -DE/DX = 0.0 ! ! R27 R(15,18) 1.0735 -DE/DX = 0.0 ! ! R28 R(15,21) 1.4125 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.8078 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.9044 -DE/DX = 0.0 ! ! A3 A(2,1,22) 107.931 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.5898 -DE/DX = 0.0 ! ! A5 A(6,1,22) 109.5662 -DE/DX = 0.0 ! ! A6 A(7,1,22) 105.7644 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.18 -DE/DX = 0.0 ! ! A8 A(1,2,8) 114.7983 -DE/DX = 0.0 ! ! A9 A(1,2,15) 97.2552 -DE/DX = 0.0 ! ! A10 A(1,2,18) 122.9625 -DE/DX = 0.0 ! ! A11 A(3,2,8) 120.6814 -DE/DX = 0.0 ! ! A12 A(3,2,15) 95.6419 -DE/DX = 0.0 ! ! A13 A(3,2,18) 88.4331 -DE/DX = 0.0 ! ! A14 A(8,2,15) 98.0313 -DE/DX = 0.0 ! ! A15 A(2,3,4) 117.9409 -DE/DX = 0.0 ! ! A16 A(2,3,9) 121.1537 -DE/DX = 0.0 ! ! A17 A(4,3,9) 120.151 -DE/DX = 0.0 ! ! A18 A(3,4,5) 117.9469 -DE/DX = 0.0 ! ! A19 A(3,4,10) 120.1466 -DE/DX = 0.0 ! ! A20 A(5,4,10) 121.1531 -DE/DX = 0.0 ! ! A21 A(4,5,6) 120.1945 -DE/DX = 0.0 ! ! A22 A(4,5,11) 120.6891 -DE/DX = 0.0 ! ! A23 A(4,5,14) 95.6066 -DE/DX = 0.0 ! ! A24 A(4,5,17) 88.4091 -DE/DX = 0.0 ! ! A25 A(6,5,11) 114.806 -DE/DX = 0.0 ! ! A26 A(6,5,14) 97.2183 -DE/DX = 0.0 ! ! A27 A(6,5,17) 122.9155 -DE/DX = 0.0 ! ! A28 A(11,5,14) 98.0309 -DE/DX = 0.0 ! ! A29 A(11,5,17) 79.447 -DE/DX = 0.0 ! ! A30 A(1,6,5) 112.8084 -DE/DX = 0.0 ! ! A31 A(1,6,12) 110.5891 -DE/DX = 0.0 ! ! A32 A(1,6,23) 109.5656 -DE/DX = 0.0 ! ! A33 A(5,6,12) 109.9043 -DE/DX = 0.0 ! ! A34 A(5,6,23) 107.9315 -DE/DX = 0.0 ! ! A35 A(12,6,23) 105.7646 -DE/DX = 0.0 ! ! A36 A(16,13,19) 115.8999 -DE/DX = 0.0 ! ! A37 A(16,13,20) 108.2048 -DE/DX = 0.0 ! ! A38 A(16,13,21) 108.2067 -DE/DX = 0.0 ! ! A39 A(19,13,20) 108.7382 -DE/DX = 0.0 ! ! A40 A(19,13,21) 108.7421 -DE/DX = 0.0 ! ! A41 A(20,13,21) 106.6726 -DE/DX = 0.0 ! ! A42 A(5,14,15) 107.7541 -DE/DX = 0.0 ! ! A43 A(5,14,20) 102.6282 -DE/DX = 0.0 ! ! A44 A(15,14,17) 131.864 -DE/DX = 0.0 ! ! A45 A(15,14,20) 109.2094 -DE/DX = 0.0 ! ! A46 A(17,14,20) 111.2138 -DE/DX = 0.0 ! ! A47 A(2,15,14) 107.7801 -DE/DX = 0.0 ! ! A48 A(2,15,21) 102.636 -DE/DX = 0.0 ! ! A49 A(14,15,18) 131.8274 -DE/DX = 0.0 ! ! A50 A(14,15,21) 109.1998 -DE/DX = 0.0 ! ! A51 A(18,15,21) 111.2058 -DE/DX = 0.0 ! ! A52 A(8,18,15) 84.0432 -DE/DX = 0.0 ! ! A53 A(13,20,14) 107.4022 -DE/DX = 0.0 ! ! A54 A(13,21,15) 107.4022 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 33.6415 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.5892 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -67.2343 -DE/DX = 0.0 ! ! D4 D(6,1,2,18) -76.2 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 157.5595 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) -45.6712 -DE/DX = 0.0 ! ! D7 D(7,1,2,15) 56.6837 -DE/DX = 0.0 ! ! D8 D(7,1,2,18) 47.718 -DE/DX = 0.0 ! ! D9 D(22,1,2,3) -87.5517 -DE/DX = 0.0 ! ! D10 D(22,1,2,8) 69.2176 -DE/DX = 0.0 ! ! D11 D(22,1,2,15) 171.5725 -DE/DX = 0.0 ! ! D12 D(22,1,2,18) 162.6068 -DE/DX = 0.0 ! ! D13 D(2,1,6,5) -0.0249 -DE/DX = 0.0 ! ! D14 D(2,1,6,12) 123.5142 -DE/DX = 0.0 ! ! D15 D(2,1,6,23) -120.2849 -DE/DX = 0.0 ! ! D16 D(7,1,6,5) -123.5642 -DE/DX = 0.0 ! ! D17 D(7,1,6,12) -0.0251 -DE/DX = 0.0 ! ! D18 D(7,1,6,23) 116.1758 -DE/DX = 0.0 ! ! D19 D(22,1,6,5) 120.2345 -DE/DX = 0.0 ! ! D20 D(22,1,6,12) -116.2264 -DE/DX = 0.0 ! ! D21 D(22,1,6,23) -0.0255 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -35.3092 -DE/DX = 0.0 ! ! D23 D(1,2,3,9) 154.6273 -DE/DX = 0.0 ! ! D24 D(8,2,3,4) 169.2948 -DE/DX = 0.0 ! ! D25 D(8,2,3,9) -0.7687 -DE/DX = 0.0 ! ! D26 D(15,2,3,4) 66.4766 -DE/DX = 0.0 ! ! D27 D(15,2,3,9) -103.5869 -DE/DX = 0.0 ! ! D28 D(18,2,3,4) 92.5508 -DE/DX = 0.0 ! ! D29 D(18,2,3,9) -77.5128 -DE/DX = 0.0 ! ! D30 D(1,2,15,14) 63.1891 -DE/DX = 0.0 ! ! D31 D(1,2,15,21) -52.0137 -DE/DX = 0.0 ! ! D32 D(3,2,15,14) -58.2653 -DE/DX = 0.0 ! ! D33 D(3,2,15,21) -173.4681 -DE/DX = 0.0 ! ! D34 D(8,2,15,14) 179.61 -DE/DX = 0.0 ! ! D35 D(8,2,15,21) 64.4071 -DE/DX = 0.0 ! ! D36 D(2,3,4,5) 0.0169 -DE/DX = 0.0 ! ! D37 D(2,3,4,10) -170.156 -DE/DX = 0.0 ! ! D38 D(9,3,4,5) 170.184 -DE/DX = 0.0 ! ! D39 D(9,3,4,10) 0.011 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 35.2733 -DE/DX = 0.0 ! ! D41 D(3,4,5,11) -169.2479 -DE/DX = 0.0 ! ! D42 D(3,4,5,14) -66.4506 -DE/DX = 0.0 ! ! D43 D(3,4,5,17) -92.5178 -DE/DX = 0.0 ! ! D44 D(10,4,5,6) -154.6576 -DE/DX = 0.0 ! ! D45 D(10,4,5,11) 0.8212 -DE/DX = 0.0 ! ! D46 D(10,4,5,14) 103.6185 -DE/DX = 0.0 ! ! D47 D(10,4,5,17) 77.5513 -DE/DX = 0.0 ! ! D48 D(4,5,6,1) -33.5961 -DE/DX = 0.0 ! ! D49 D(4,5,6,12) -157.5135 -DE/DX = 0.0 ! ! D50 D(4,5,6,23) 87.5971 -DE/DX = 0.0 ! ! D51 D(11,5,6,1) 169.5566 -DE/DX = 0.0 ! ! D52 D(11,5,6,12) 45.6391 -DE/DX = 0.0 ! ! D53 D(11,5,6,23) -69.2502 -DE/DX = 0.0 ! ! D54 D(14,5,6,1) 67.2187 -DE/DX = 0.0 ! ! D55 D(14,5,6,12) -56.6987 -DE/DX = 0.0 ! ! D56 D(14,5,6,23) -171.5881 -DE/DX = 0.0 ! ! D57 D(17,5,6,1) 76.1833 -DE/DX = 0.0 ! ! D58 D(17,5,6,12) -47.7341 -DE/DX = 0.0 ! ! D59 D(17,5,6,23) -162.6235 -DE/DX = 0.0 ! ! D60 D(4,5,14,15) 58.2619 -DE/DX = 0.0 ! ! D61 D(4,5,14,20) 173.4616 -DE/DX = 0.0 ! ! D62 D(6,5,14,15) -63.1929 -DE/DX = 0.0 ! ! D63 D(6,5,14,20) 52.0068 -DE/DX = 0.0 ! ! D64 D(11,5,14,15) -179.6135 -DE/DX = 0.0 ! ! D65 D(11,5,14,20) -64.4138 -DE/DX = 0.0 ! ! D66 D(15,8,18,2) 42.089 -DE/DX = 0.0 ! ! D67 D(16,13,20,14) -119.5037 -DE/DX = 0.0 ! ! D68 D(19,13,20,14) 113.8326 -DE/DX = 0.0 ! ! D69 D(21,13,20,14) -3.2824 -DE/DX = 0.0 ! ! D70 D(16,13,21,15) 119.5136 -DE/DX = 0.0 ! ! D71 D(19,13,21,15) -113.8189 -DE/DX = 0.0 ! ! D72 D(20,13,21,15) 3.2935 -DE/DX = 0.0 ! ! D73 D(5,14,15,2) 0.0015 -DE/DX = 0.0 ! ! D74 D(5,14,15,18) -103.5524 -DE/DX = 0.0 ! ! D75 D(5,14,15,21) 110.7908 -DE/DX = 0.0 ! ! D76 D(17,14,15,2) 103.4632 -DE/DX = 0.0 ! ! D77 D(17,14,15,18) -0.0907 -DE/DX = 0.0 ! ! D78 D(17,14,15,21) -145.7476 -DE/DX = 0.0 ! ! D79 D(20,14,15,2) -110.7704 -DE/DX = 0.0 ! ! D80 D(20,14,15,18) 145.6757 -DE/DX = 0.0 ! ! D81 D(20,14,15,21) 0.0188 -DE/DX = 0.0 ! ! D82 D(5,14,20,13) -112.0774 -DE/DX = 0.0 ! ! D83 D(15,14,20,13) 2.0633 -DE/DX = 0.0 ! ! D84 D(17,14,20,13) 155.3571 -DE/DX = 0.0 ! ! D85 D(14,15,18,8) 131.2756 -DE/DX = 0.0 ! ! D86 D(21,15,18,8) -83.5767 -DE/DX = 0.0 ! ! D87 D(2,15,21,13) 112.0767 -DE/DX = 0.0 ! ! D88 D(14,15,21,13) -2.0933 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 15:47:32 2017.